(4aS,8aR)-1-[2-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide

• ChemBase编号: 780207
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1([C@H]2[C@H](CN(C(=O)NCc3c(C)cccc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)NCc1ccccc1C
• InChI: InChI=1S/C20H30N4O2/c1-15-5-3-4-6-16(15)13-22-20(26)23-11-9-18-17(14-23)7-8-19(25)24(18)12-10-21-2/h3-6,17-18,21H,7-14H2,1-2H3,(H,22,26)/t17-,18+/m0/s1
• InChIKey: KQCXCZMBBUHRNK-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carboxamide
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-N-(2-methylbenzyl)-2-oxooctahydro-1,6-naphthyridine-6(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.2441225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4747665
• LogD (pH = 7.4): -1.4234282
• Log P: 0.70595074
• 摩尔折射率: 102.5733 cm^3
• 极化性: 39.652752 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 1.47
• LOG S: -3.07
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5