1-[(4aR,8aR)-6-(3-methylbutyl)-decahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 532909
• 分子式: C24H35N3O
• 平均质量: 381.5542
• 单一同位素质量: 381.27801276
• SMILES: N1([C@H]2[C@@H](CN(CC2)CCC(C)C)CCC1)C(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CC(CCN1CC[C@@H]2[C@@H](C1)CCCN2C(=O)CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H35N3O/c1-18(2)11-14-26-15-12-23-20(17-26)6-5-13-27(23)24(28)10-9-19-16-25-22-8-4-3-7-21(19)22/h3-4,7-8,16,18,20,23,25H,5-6,9-15,17H2,1-2H3/t20-,23-/m1/s1
• InChIKey: HSWTZVMVBMXFJF-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-6-(3-methylbutyl)-decahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-6-(3-methylbutyl)-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• 别名: (4aR*,8aR*)-1-[3-(1H-indol-3-yl)propanoyl]-6-(3-methylbutyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.43027574
• LogD (pH = 7.4): 1.3996743
• Log P: 3.8828177
• 摩尔折射率: 115.8278 cm^3
• 极化性: 46.331047 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.14
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5