1-[(4aR,8aS)-1-(5-methyl-1H-indole-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]ethan-1-one

• ChemBase编号: 523611
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)C)CC3)CCC2)[nH]c2c(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)cc([nH]2)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)C
• InChI: InChI=1S/C20H25N3O2/c1-13-5-6-17-16(10-13)11-18(21-17)20(25)23-8-3-4-15-12-22(14(2)24)9-7-19(15)23/h5-6,10-11,15,19,21H,3-4,7-9,12H2,1-2H3/t15-,19+/m1/s1
• InChIKey: PVIIDWADXVFBAT-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(5-methyl-1H-indole-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(5-methyl-1H-indole-2-carbonyl)-octahydro-1,6-naphthyridin-6-yl]ethanone
• 别名: (4aR*,8aS*)-6-acetyl-1-[(5-methyl-1H-indol-2-yl)carbonyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 12.584664
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5074823
• LogD (pH = 7.4): 1.50748
• Log P: 1.5074825
• 摩尔折射率: 97.9431 cm^3
• 极化性: 38.300392 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 1.39
• LOG S: -4.15
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1