N-cyclobutyl-3-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}sulfonyl)benzamide

• ChemBase编号: 455029
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1CC(CC1)(CN(C)C)O)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: CN(CC1(O)CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NC1CCC1)C
• InChI: InChI=1S/C18H27N3O4S/c1-20(2)12-18(23)9-10-21(13-18)26(24,25)16-8-3-5-14(11-16)17(22)19-15-6-4-7-15/h3,5,8,11,15,23H,4,6-7,9-10,12-13H2,1-2H3,(H,19,22)
• InChIKey: GERDBCCELNMJNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}sulfonyl)benzamide
• IUPAC传统名: N-cyclobutyl-3-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-ylsulfonyl}benzamide
• 别名: N-cyclobutyl-3-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.722832
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9836972
• LogD (pH = 7.4): -1.3851262
• Log P: 0.21159136
• 摩尔折射率: 100.5642 cm^3
• 极化性: 39.420002 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.59
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5