N-cyclopropyl-3-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]sulfonyl}benzamide

• ChemBase编号: 433667
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)O)N1CCCC1)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)S(=O)(=O)c1cccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C18H25N3O4S/c22-17-12-21(11-16(17)20-8-1-2-9-20)26(24,25)15-5-3-4-13(10-15)18(23)19-14-6-7-14/h3-5,10,14,16-17,22H,1-2,6-9,11-12H2,(H,19,23)/t16-,17-/m0/s1
• InChIKey: SSKXMZOHROOOJO-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]sulfonyl}benzamide
• IUPAC传统名: N-cyclopropyl-3-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-ylsulfonyl]benzamide
• 别名: N-cyclopropyl-3-{[(3'S*,4'S*)-4'-hydroxy-1,3'-bipyrrolidin-1'-yl]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.821444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.671135
• LogD (pH = 7.4): -0.06536484
• Log P: 0.2488588
• 摩尔折射率: 98.4194 cm^3
• 极化性: 38.702927 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 0.77
• LOG S: -2.62
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4