N,N-dimethyl-3-({[1-(pyrrolidin-1-yl)cyclopentyl]methyl}sulfamoyl)benzamide

• ChemBase编号: 741485
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(NCC1(N2CCCC2)CCCC1)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NCC1(CCCC1)N1CCCC1)C
• InChI: InChI=1S/C19H29N3O3S/c1-21(2)18(23)16-8-7-9-17(14-16)26(24,25)20-15-19(10-3-4-11-19)22-12-5-6-13-22/h7-9,14,20H,3-6,10-13,15H2,1-2H3
• InChIKey: OYFRZOKYAUZAQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-({[1-(pyrrolidin-1-yl)cyclopentyl]methyl}sulfamoyl)benzamide
• IUPAC传统名: N,N-dimethyl-3-({[1-(pyrrolidin-1-yl)cyclopentyl]methyl}sulfamoyl)benzamide
• 别名: N,N-dimethyl-3-({[(1-pyrrolidin-1-ylcyclopentyl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.892596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0286337
• LogD (pH = 7.4): 0.72928715
• Log P: 1.651463
• 摩尔折射率: 103.8473 cm^3
• 极化性: 40.610527 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.57
• LOG S: -3.31
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5