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

• ChemBase编号: 492784
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1([C@H]2[C@H](CN(c3c4c(ncc3)ccc(c4)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ccnc2c1cc(C)cc2
• InChI: InChI=1S/C21H28N4O/c1-15-3-5-18-17(13-15)20(7-9-23-18)24-11-8-19-16(14-24)4-6-21(26)25(19)12-10-22-2/h3,5,7,9,13,16,19,22H,4,6,8,10-12,14H2,1-2H3/t16-,19+/m0/s1
• InChIKey: OZLHPLIHUVJEQA-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(6-methylquinolin-4-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(6-methylquinolin-4-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(6-methylquinolin-4-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): -2.590779
• LogD (pH = 7.4): -0.9593654
• Log P: 1.9132276
• 摩尔折射率: 104.5359 cm^3
• 极化性: 41.397694 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: 2.29
• LOG S: -3.73
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4