(1R,9aR)-N-[2-(4-sulfamoylphenyl)ethyl]-octahydro-1H-quinolizine-1-carboxamide

• ChemBase编号: 619254
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)[C@H]1[C@@H]2N(CCC1)CCCC2)N
• Canonical SMILES: O=C([C@@H]1CCCN2[C@@H]1CCCC2)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H27N3O3S/c19-25(23,24)15-8-6-14(7-9-15)10-11-20-18(22)16-4-3-13-21-12-2-1-5-17(16)21/h6-9,16-17H,1-5,10-13H2,(H,20,22)(H2,19,23,24)/t16-,17-/m1/s1
• InChIKey: UZXRLBWRGVSLDA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-N-[2-(4-sulfamoylphenyl)ethyl]-octahydro-1H-quinolizine-1-carboxamide
• IUPAC传统名: (1R,9aR)-N-[2-(4-sulfamoylphenyl)ethyl]-octahydro-1H-quinolizine-1-carboxamide
• 别名: (1R,9aR)-N-{2-[4-(aminosulfonyl)phenyl]ethyl}octahydro-2H-quinolizine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.26189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9170692
• LogD (pH = 7.4): -0.41829374
• Log P: 1.1301594
• 摩尔折射率: 98.2726 cm^3
• 极化性: 38.986153 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.77
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5