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

• ChemBase编号: 561888
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1ccncc1)O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccncc1)O)C
• InChI: InChI=1S/C16H26N4O3S/c1-18(2)24(22,23)20-10-6-16(21)5-9-19(12-15(16)13-20)11-14-3-7-17-8-4-14/h3-4,7-8,15,21H,5-6,9-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: GBVAJPVLYBVFLH-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(pyridin-4-ylmethyl)-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(pyridin-4-ylmethyl)-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-(pyridin-4-ylmethyl)octahydro-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): -3.4468222
• LogD (pH = 7.4): -1.8044195
• Log P: -1.4470652
• 摩尔折射率: 93.1055 cm^3
• 极化性: 37.233288 Å^3
• 极化表面积: 76.98 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: -1.98
• LOG S: 0.45
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 2