(4aS,8aR)-1-(2-aminoethyl)-6-(4-methylquinolin-2-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 704199
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1([C@H]2[C@H](CN(c3nc4c(c(c3)C)cccc4)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C20H26N4O/c1-14-12-19(22-17-5-3-2-4-16(14)17)23-10-8-18-15(13-23)6-7-20(25)24(18)11-9-21/h2-5,12,15,18H,6-11,13,21H2,1H3/t15-,18+/m0/s1
• InChIKey: KJVRZOVQZJPXDT-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-(4-methylquinolin-2-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-(4-methylquinolin-2-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-(4-methylquinolin-2-yl)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): -1.9341209
• LogD (pH = 7.4): 0.27063218
• Log P: 2.0751047
• 摩尔折射率: 100.0748 cm^3
• 极化性: 39.552956 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.5
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3