(4aS,8aR)-1-(3-aminopropyl)-6-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 609197
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nc2c(n1C)cccc2)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCN)CC1
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H29N5O/c1-23-18-6-3-2-5-16(18)22-19(23)14-24-12-9-17-15(13-24)7-8-20(26)25(17)11-4-10-21/h2-3,5-6,15,17H,4,7-14,21H2,1H3/t15-,17+/m0/s1
• InChIKey: MTSMFHROAUUHFX-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-[(1-methyl-1H-benzimidazol-2-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.870435
• LogD (pH = 7.4): -2.452851
• Log P: 0.28598452
• 摩尔折射率: 102.9125 cm^3
• 极化性: 41.320847 Å^3
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.47
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 5