(4aS,8aR)-1-(2-aminoethyl)-6-{2-[(dimethylamino)methyl]benzoyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 427561
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)c2c(CN(C)C)cccc2)C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccccc1CN(C)C
• InChI: InChI=1S/C20H30N4O2/c1-22(2)13-15-5-3-4-6-17(15)20(26)23-11-9-18-16(14-23)7-8-19(25)24(18)12-10-21/h3-6,16,18H,7-14,21H2,1-2H3/t16-,18+/m0/s1
• InChIKey: BPLCUPISAJJQGN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-{2-[(dimethylamino)methyl]benzoyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-{2-[(dimethylamino)methyl]benzoyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-{2-[(dimethylamino)methyl]benzoyl}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): -5.742911
• LogD (pH = 7.4): -2.7730575
• Log P: -0.059083495
• 摩尔折射率: 103.7847 cm^3
• 极化性: 39.89953 Å^3
• 极化表面积: 69.88 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: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.88
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5