(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[3-(pyridin-3-yl)propyl]-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 482746
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)CCCc1cnccc1)O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CC[C@]2([C@@H](C1)CN(CC2)CCCc1cccnc1)O)C
• InChI: InChI=1S/C18H30N4O3S/c1-20(2)26(24,25)22-12-8-18(23)7-11-21(14-17(18)15-22)10-4-6-16-5-3-9-19-13-16/h3,5,9,13,17,23H,4,6-8,10-12,14-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: RJOZQAYDZZWTMR-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[3-(pyridin-3-yl)propyl]-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[3-(pyridin-3-yl)propyl]-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-(3-pyridin-3-ylpropyl)octahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.385227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.633885
• LogD (pH = 7.4): -1.7146196
• Log P: -0.71383536
• 摩尔折射率: 102.4615 cm^3
• 极化性: 40.834736 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.9
• LOG S: -0.22
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4