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

• ChemBase编号: 553287
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)c2cc(ncc2)CCC)C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCNC
• InChI: InChI=1S/C20H30N4O2/c1-3-4-17-13-15(7-9-22-17)20(26)23-11-8-18-16(14-23)5-6-19(25)24(18)12-10-21-2/h7,9,13,16,18,21H,3-6,8,10-12,14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: ZWJNKYWQXVWOFV-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-propylpyridine-4-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-propylpyridine-4-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(2-propylisonicotinoyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• LogD (pH = 7.4): -1.6385956
• Log P: 0.4909024
• 摩尔折射率: 101.6791 cm^3
• 极化性: 39.248566 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6991513

Provided by Chembridge

• Log P: 0.45
• LOG S: -2.2
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1