(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{[4-(methylsulfanyl)phenyl]methyl}-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 533559
• 分子式: C18H29N3O3S2
• 平均质量: 399.57116
• 单一同位素质量: 399.1650338
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1ccc(SC)cc1)O)N(C)C
• Canonical SMILES: CSc1ccc(cc1)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C18H29N3O3S2/c1-19(2)26(23,24)21-11-9-18(22)8-10-20(13-16(18)14-21)12-15-4-6-17(25-3)7-5-15/h4-7,16,22H,8-14H2,1-3H3/t16-,18-/m1/s1
• InChIKey: ZHPIOAJCCBUYAF-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.385192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.679405
• LogD (pH = 7.4): -0.00808917
• Log P: 0.39882433
• 摩尔折射率: 108.0213 cm^3
• 极化性: 42.998013 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.42
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3