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

• ChemBase编号: 519304
• 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)Cc1c(CC)cccc1)O)N(C)C
• Canonical SMILES: CCc1ccccc1CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C19H31N3O3S/c1-4-16-7-5-6-8-17(16)13-21-11-9-19(23)10-12-22(15-18(19)14-21)26(24,25)20(2)3/h5-8,18,23H,4,9-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: WODUZYCJUSMBFQ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[(2-ethylphenyl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-7-[(2-ethylphenyl)methyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-7-(2-ethylbenzyl)-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): -2.0063663
• LogD (pH = 7.4): -0.23576963
• Log P: 0.7285972
• 摩尔折射率: 104.9046 cm^3
• 极化性: 41.7157 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: 0.51
• LOG S: -1.41
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3