(4aS,8aR)-1-(2-aminoethyl)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 474849
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCN)CC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C21H29N3O2/c1-15-2-5-17(6-3-15)21(9-10-21)20(26)23-12-8-18-16(14-23)4-7-19(25)24(18)13-11-22/h2-3,5-6,16,18H,4,7-14,22H2,1H3/t16-,18+/m0/s1
• InChIKey: UNFSCGWJUJPJJU-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-{[1-(4-methylphenyl)cyclopropyl]carbonyl}octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8118159
• LogD (pH = 7.4): -0.61188173
• Log P: 1.1283811
• 摩尔折射率: 101.6079 cm^3
• 极化性: 39.628185 Å^3
• 极化表面积: 66.64 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: 1.69
• LOG S: -3.23
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4