(15R,18S)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione

• ChemBase编号: 6286
• 分子式: C24H15N3O3
• 平均质量: 393.3942
• 单一同位素质量: 393.11134136
• SMILES: [nH]1c(=O)c2c3c4c(cccc4)n4c3c3n(c5c(cccc5)c3c2c1=O)[C@@H]1O[C@H]4CC1
• Canonical SMILES: O=c1[nH]c(=O)c2c1c1c3c4c2c2ccccc2n4[C@@H]2O[C@H](n3c3c1cccc3)CC2
• InChI: InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)
• InChIKey: OTPNDVKVEAIXTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (15R,18S)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione
• IUPAC传统名: (15R,18S)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione
• 别名: REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-1,3(2H)-DIONE

登记号

• PubChem SID: 162103411
• PubChem CID: 447446

理论计算性质

JChem

• Acid pKa: 8.031648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7563932
• LogD (pH = 7.4): 3.6676574
• Log P: 3.7577052
• 摩尔折射率: 110.2481 cm^3
• 极化性: 46.236237 Å^3
• 极化表面积: 65.26 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: 3.2
• LOG S: -3.8
• 溶解度: 6.22e-02 g/l

详细说明

DrugBank - DB08683

Drug information: experimental