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

• ChemBase编号: 763572
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(C#N)ccc1)O)N(C)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C18H26N4O3S/c1-20(2)26(24,25)22-9-7-18(23)6-8-21(13-17(18)14-22)12-16-5-3-4-15(10-16)11-19/h3-5,10,17,23H,6-9,12-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: VDNRJPSAWRPMEL-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[(3-cyanophenyl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-7-[(3-cyanophenyl)methyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-7-(3-cyanobenzyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.361912
• LogD (pH = 7.4): -0.72573453
• Log P: -0.37329662
• 摩尔折射率: 100.984 cm^3
• 极化性: 39.955116 Å^3
• 极化表面积: 87.88 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: 5
• 质子供体: 1
• Log P: -1.05
• LOG S: -1.63
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 2