(4aS,8aR)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 515449
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1[nH]c2c(c1C)cccc2C
• InChI: InChI=1S/C21H30N4O/c1-14-4-3-5-17-15(2)18(23-21(14)17)13-24-10-8-19-16(12-24)6-7-20(26)25(19)11-9-22/h3-5,16,19,23H,6-13,22H2,1-2H3/t16-,19+/m0/s1
• InChIKey: SXFLEHBIDOKGJL-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 17.091955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.403322
• LogD (pH = 7.4): -1.5691876
• Log P: 1.68853
• 摩尔折射率: 105.9593 cm^3
• 极化性: 42.151646 Å^3
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.6
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 4