4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 331012
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(N2C[C@H]3[C@@H](C2)NCCC3)c2c(nc(n1)C)COc1c(C2)cccc1
• Canonical SMILES: Cc1nc2COc3c(Cc2c(n1)N1C[C@@H]2[C@H](C1)CCCN2)cccc3
• InChI: InChI=1S/C20H24N4O/c1-13-22-18-12-25-19-7-3-2-5-14(19)9-16(18)20(23-13)24-10-15-6-4-8-21-17(15)11-24/h2-3,5,7,15,17,21H,4,6,8-12H2,1H3/t15-,17+/m0/s1
• InChIKey: JFGXITRLSNOUDL-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC传统名: 4-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• 别名: 2-methyl-4-[(4aS*,7aS*)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17096737
• LogD (pH = 7.4): 1.0407685
• Log P: 3.1683037
• 摩尔折射率: 98.8984 cm^3
• 极化性: 37.54025 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.63
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 1