(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[2-(methylsulfanyl)pyridine-3-carbonyl]-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 599438
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: C(=O)(N1C[C@H]2[C@](CCN(C(=O)N(C)C)C2)(CC1)O)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C18H26N4O3S/c1-20(2)17(24)22-10-7-18(25)6-9-21(11-13(18)12-22)16(23)14-5-4-8-19-15(14)26-3/h4-5,8,13,25H,6-7,9-12H2,1-3H3/t13-,18-/m1/s1
• InChIKey: FWNWDPZKDAPBDI-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[2-(methylsulfanyl)pyridine-3-carbonyl]-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[2-(methylsulfanyl)pyridine-3-carbonyl]-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-{[2-(methylthio)pyridin-3-yl]carbonyl}octahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.386757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24060105
• LogD (pH = 7.4): -0.24032837
• Log P: -0.24032485
• 摩尔折射率: 102.808 cm^3
• 极化性: 38.979103 Å^3
• 极化表面积: 76.98 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: 0.24
• LOG S: -3.47
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 2