(4aR,8aR)-7-(3-cyano-2-methoxypyridin-4-yl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 563169
• 分子式: C17H25N5O4S
• 平均质量: 395.4765
• 单一同位素质量: 395.16272531
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(c1c(c(ncc1)OC)C#N)C2)O)N(C)C
• Canonical SMILES: N#Cc1c(OC)nccc1N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C17H25N5O4S/c1-20(2)27(24,25)22-9-6-17(23)5-8-21(11-13(17)12-22)15-4-7-19-16(26-3)14(15)10-18/h4,7,13,23H,5-6,8-9,11-12H2,1-3H3/t13-,17-/m1/s1
• InChIKey: YGTGMEDARFANQW-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-(3-cyano-2-methoxypyridin-4-yl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-7-(3-cyano-2-methoxypyridin-4-yl)-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-7-(3-cyano-2-methoxypyridin-4-yl)-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.38381
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.9895834
• LogD (pH = 7.4): -0.9875616
• Log P: -0.9875357
• 摩尔折射率: 101.4897 cm^3
• 极化性: 39.430416 Å^3
• 极化表面积: 110.0 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: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.5
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 2