N-cyclobutyl-3-{[3-(pyrrolidin-1-yl)pyrrolidin-1-yl]sulfonyl}benzamide

• ChemBase编号: 523395
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(N1CC(N2CCCC2)CC1)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCC(C1)N1CCCC1)NC1CCC1
• InChI: InChI=1S/C19H27N3O3S/c23-19(20-16-6-4-7-16)15-5-3-8-18(13-15)26(24,25)22-12-9-17(14-22)21-10-1-2-11-21/h3,5,8,13,16-17H,1-2,4,6-7,9-12,14H2,(H,20,23)
• InChIKey: BDDUTLNICIHIEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-{[3-(pyrrolidin-1-yl)pyrrolidin-1-yl]sulfonyl}benzamide
• IUPAC传统名: N-cyclobutyl-3-[3-(pyrrolidin-1-yl)pyrrolidin-1-ylsulfonyl]benzamide
• 别名: 3-(1,3'-bipyrrolidin-1'-ylsulfonyl)-N-cyclobutylbenzamide

理论计算性质

JChem

• Acid pKa: 14.113292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9004096
• LogD (pH = 7.4): 0.8320514
• Log P: 1.3837222
• 摩尔折射率: 101.9233 cm^3
• 极化性: 39.888477 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.81
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4