(4aS,8aR)-6-[3-(dimethylamino)benzoyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 698528
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C20H30N4O2/c1-21-10-12-24-18-9-11-23(14-16(18)7-8-19(24)25)20(26)15-5-4-6-17(13-15)22(2)3/h4-6,13,16,18,21H,7-12,14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: YUXSZBABJAJOCF-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[3-(dimethylamino)benzoyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[3-(dimethylamino)benzoyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[3-(dimethylamino)benzoyl]-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): -2.6478734
• LogD (pH = 7.4): -1.5893277
• Log P: 0.54014397
• 摩尔折射率: 104.4452 cm^3
• 极化性: 39.518173 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.15
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5