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

• ChemBase编号: 769995
• 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)NCCc3ccccc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H30N4O2/c1-21-12-14-24-18-10-13-23(15-17(18)7-8-19(24)25)20(26)22-11-9-16-5-3-2-4-6-16/h2-6,17-18,21H,7-15H2,1H3,(H,22,26)/t17-,18+/m0/s1
• InChIKey: STSVSLOFJYQWLW-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.395281
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6995268
• LogD (pH = 7.4): -1.6481885
• Log P: 0.48119053
• 摩尔折射率: 102.2871 cm^3
• 极化性: 39.731564 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.31
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6