(4aS,8aR)-6-(isoquinolin-1-yl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 572893
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(c2c3c(ccn2)cccc3)C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccc2c1cccc2
• InChI: InChI=1S/C20H26N4O/c1-21-11-13-24-18-9-12-23(14-16(18)6-7-19(24)25)20-17-5-3-2-4-15(17)8-10-22-20/h2-5,8,10,16,18,21H,6-7,9,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: XJOQKTQMCZNGJS-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(isoquinolin-1-yl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(isoquinolin-1-yl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-isoquinolin-1-yl-1-[2-(methylamino)ethyl]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): -2.644091
• LogD (pH = 7.4): -0.60415244
• Log P: 1.6084135
• 摩尔折射率: 100.1802 cm^3
• 极化性: 39.630653 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.77
• LOG S: -3.18
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4