(5R)-30-oxo-19-oxa-2,6,10,12-tetraazahexacyclo[18.6.2.1^{2,5}.1^{14,18}.0^{8,12}.0^{23,27}]triaconta-1(27),8,10,14(29),15,17,20(28),21,23,25-decaene-17-carbonitrile

• ChemBase编号: 6277
• 分子式: C26H21N5O2
• 平均质量: 435.47724
• 单一同位素质量: 435.16952494
• SMILES: c12c3N4CC[C@H](C4=O)NCc4n(Cc5cc(Oc(c2)ccc1ccc3)c(cc5)C#N)cnc4
• Canonical SMILES: N#Cc1ccc2cc1Oc1ccc3c(c1)c(ccc3)N1CC[C@@H](NCc3n(C2)cnc3)C1=O
• InChI: InChI=1S/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/m1/s1
• InChIKey: USPFJPDEADLGIG-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-30-oxo-19-oxa-2,6,10,12-tetraazahexacyclo[18.6.2.1^{2,5}.1^{14,18}.0^{8,12}.0^{23,27}]triaconta-1(27),8,10,14(29),15,17,20(28),21,23,25-decaene-17-carbonitrile
• IUPAC传统名: (5R)-30-oxo-19-oxa-2,6,10,12-tetraazahexacyclo[18.6.2.1^{2,5}.1^{14,18}.0^{8,12}.0^{23,27}]triaconta-1(27),8,10,14(29),15,17,20(28),21,23,25-decaene-17-carbonitrile
• 别名: (20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE

登记号

• PubChem SID: 162103457
• PubChem CID: 23646577

理论计算性质

JChem

• Acid pKa: 17.64872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4589663
• LogD (pH = 7.4): 2.464785
• Log P: 2.5306315
• 摩尔折射率: 124.1217 cm^3
• 极化性: 48.63715 Å^3
• 极化表面积: 83.18 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.51
• LOG S: -3.64
• 溶解度: 1.00e-01 g/l

详细说明

DrugBank - DB08674

Drug information: experimental