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

• ChemBase编号: 329226
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: N1(c2c3Cc4c(OCc3ncn2)cccc4)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: C1CN[C@H]2[C@@H](C1)CN(C2)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H22N4O/c1-2-6-18-13(4-1)8-15-17(11-24-18)21-12-22-19(15)23-9-14-5-3-7-20-16(14)10-23/h1-2,4,6,12,14,16,20H,3,5,7-11H2/t14-,16+/m0/s1
• InChIKey: DLCRJNLBARNTHD-GOEBONIOSA-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]-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]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• 别名: 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): -0.6305719
• LogD (pH = 7.4): 0.44041836
• Log P: 2.5532167
• 摩尔折射率: 94.274 cm^3
• 极化性: 35.77508 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: 1.91
• LOG S: -3.18
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 1