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

• ChemBase编号: 629795
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: C(=O)(N1C[C@H]2[C@@](CC1)(CCN(C(=O)N(C)C)C2)O)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C19H27N3O3S/c1-20(2)18(24)22-11-9-19(25)8-10-21(12-14(19)13-22)17(23)15-6-4-5-7-16(15)26-3/h4-7,14,25H,8-13H2,1-3H3/t14-,19-/m1/s1
• InChIKey: GCULBOPKFVOMJD-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.386757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38288963
• LogD (pH = 7.4): 0.38289
• Log P: 0.38289005
• 摩尔折射率: 104.6514 cm^3
• 极化性: 39.833847 Å^3
• 极化表面积: 64.09 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: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.73
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2