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

• ChemBase编号: 863230
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCN)CC1
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H30N4O/c1-23-18(13-16-5-2-3-6-19(16)23)15-24-12-9-20-17(14-24)7-8-21(26)25(20)11-4-10-22/h2-3,5-6,13,17,20H,4,7-12,14-15,22H2,1H3/t17-,20+/m0/s1
• InChIKey: QNDUATIOUXJWAT-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.1803794
• LogD (pH = 7.4): -2.7983696
• Log P: 0.945323
• 摩尔折射率: 105.639 cm^3
• 极化性: 42.227974 Å^3
• 极化表面积: 54.5 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.33
• 极化表面积: 54.5 Å^2
• 可自由旋转的化学键: 5