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

• ChemBase编号: 664344
• 分子式: C19H31N3O4S
• 平均质量: 397.53214
• 单一同位素质量: 397.20352749
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1c(cc(cc1)C)OC)O)N(C)C
• Canonical SMILES: COc1cc(C)ccc1CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C19H31N3O4S/c1-15-5-6-16(18(11-15)26-4)12-21-9-7-19(23)8-10-22(14-17(19)13-21)27(24,25)20(2)3/h5-6,11,17,23H,7-10,12-14H2,1-4H3/t17-,19-/m1/s1
• InChIKey: BRETTZIVHVRYCK-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-7-[(2-methoxy-4-methylphenyl)methyl]-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-7-[(2-methoxy-4-methylphenyl)methyl]-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-4a-hydroxy-7-(2-methoxy-4-methylbenzyl)-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.385192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9561777
• LogD (pH = 7.4): -0.28330427
• Log P: 0.12635732
• 摩尔折射率: 106.7668 cm^3
• 极化性: 42.40691 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.31
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 3