(4aR,8aR)-7-(5-acetylthiophene-2-carbonyl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 519107
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@@](CCN(C(=O)c3sc(cc3)C(=O)C)C2)(CC1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ccc(s1)C(=O)C)O)N(C)C
• InChI: InChI=1S/C18H25N3O4S/c1-12(22)14-4-5-15(26-14)16(23)20-8-6-18(25)7-9-21(11-13(18)10-20)17(24)19(2)3/h4-5,13,25H,6-11H2,1-3H3/t13-,18-/m1/s1
• InChIKey: CWKZNXHAKNTEAC-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-(5-acetylthiophene-2-carbonyl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-(5-acetylthiophene-2-carbonyl)-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-[(5-acetyl-2-thienyl)carbonyl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.210332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6423591
• LogD (pH = 7.4): -0.64235884
• Log P: -0.6423588
• 摩尔折射率: 98.9693 cm^3
• 极化性: 37.45876 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.43
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2