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

• ChemBase编号: 481829
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(c1nccc(C#N)c1)C2)O)N(C)C
• Canonical SMILES: N#Cc1ccnc(c1)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C16H23N5O3S/c1-19(2)25(23,24)21-8-5-16(22)4-7-20(11-14(16)12-21)15-9-13(10-17)3-6-18-15/h3,6,9,14,22H,4-5,7-8,11-12H2,1-2H3/t14-,16-/m1/s1
• InChIKey: YUBSWKWLURETOR-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.383666
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8300569
• LogD (pH = 7.4): -0.8298669
• Log P: -0.82986444
• 摩尔折射率: 95.0265 cm^3
• 极化性: 36.880245 Å^3
• 极化表面积: 100.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.27
• LOG S: -2.35
• 极化表面积: 100.77 Å^2
• 可自由旋转的化学键: 1