(4aR,8aR)-7-[(3,4-dimethylphenyl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 712202
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(c(cc1)C)C)O)N(C)C
• Canonical SMILES: Cc1ccc(cc1C)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C19H31N3O3S/c1-15-5-6-17(11-16(15)2)12-21-9-7-19(23)8-10-22(14-18(19)13-21)26(24,25)20(3)4/h5-6,11,18,23H,7-10,12-14H2,1-4H3/t18-,19-/m1/s1
• InChIKey: JLJRLINHXXHZQG-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[(3,4-dimethylphenyl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-7-[(3,4-dimethylphenyl)methyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-7-(3,4-dimethylbenzyl)-4a-hydroxy-N,N-dimethyloctahydro-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): -1.767363
• LogD (pH = 7.4): 0.0049022906
• Log P: 0.79744995
• 摩尔折射率: 105.3448 cm^3
• 极化性: 41.639606 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.35
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2