5-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 858431
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1C[C@H]3[C@@H](C1)NCCC3)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C20H27N5O2/c1-23-18-5-4-14(11-16(18)22-20(23)24-7-9-27-10-8-24)19(26)25-12-15-3-2-6-21-17(15)13-25/h4-5,11,15,17,21H,2-3,6-10,12-13H2,1H3/t15-,17+/m0/s1
• InChIKey: YWCJYEMMKRGPRT-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-carbonyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole
• 别名: 1-methyl-2-(4-morpholinyl)-5-[(4aS*,7aS*)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-ylcarbonyl]-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9481488
• LogD (pH = 7.4): -0.7744159
• Log P: 1.3891237
• 摩尔折射率: 104.2902 cm^3
• 极化性: 40.660896 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.32
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2