(13R,15S)-13-methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo[15.6.2.1^{6,9}.1^{12,15}.0^{2,7}.0^{21,25}]heptacosa-1(24),2(7),3,5,17(25),18,20-heptaene-23,27-dione

• ChemBase编号: 4543
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: C[C@H]1N2C[C@H](C1)Oc1c3c(ccc1)[nH]c(=O)c(n3)c1c3c(c(=O)n([nH]3)CC2)ccc1
• Canonical SMILES: C[C@@H]1C[C@H]2CN1CCn1[nH]c3c(c1=O)cccc3c1nc3c(O2)cccc3[nH]c1=O
• InChI: InChI=1S/C22H21N5O3/c1-12-10-13-11-26(12)8-9-27-22(29)15-5-2-4-14(18(15)25-27)19-21(28)23-16-6-3-7-17(30-13)20(16)24-19/h2-7,12-13,25H,8-11H2,1H3,(H,23,28)/t12-,13+/m1/s1
• InChIKey: KBLPHMRCKHFBJB-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (13R,15S)-13-methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo[15.6.2.1^{6,9}.1^{12,15}.0^{2,7}.0^{21,25}]heptacosa-1(24),2(7),3,5,17(25),18,20-heptaene-23,27-dione
• IUPAC传统名: (13R,15S)-13-methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo[15.6.2.1^{6,9}.1^{12,15}.0^{2,7}.0^{21,25}]heptacosa-1(24),2(7),3,5,17(25),18,20-heptaene-23,27-dione
• 别名: (13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYCLO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2,4,6,17(25),18,20-HEPTAENE-23,26-DIONE

登记号

• PubChem SID: 99443359; 160967975
• PubChem CID: 16046126

理论计算性质

JChem

• Acid pKa: 8.565988
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.121505424
• LogD (pH = 7.4): 1.8300312
• Log P: 2.144566
• 摩尔折射率: 116.317 cm^3
• 极化性: 41.66402 Å^3
• 极化表面积: 86.27 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: 1.86
• LOG S: -3.08
• 溶解度: 3.35e-01 g/l

详细说明

DrugBank - DB06888

Drug information: experimental