N-cyclopropyl-3-{[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}benzamide

• ChemBase编号: 382969
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N[C@H]1CN(C[C@@H]1OC)C(C)C)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NS(=O)(=O)c1cccc(c1)C(=O)NC1CC1)C(C)C
• InChI: InChI=1S/C18H27N3O4S/c1-12(2)21-10-16(17(11-21)25-3)20-26(23,24)15-6-4-5-13(9-15)18(22)19-14-7-8-14/h4-6,9,12,14,16-17,20H,7-8,10-11H2,1-3H3,(H,19,22)/t16-,17-/m0/s1
• InChIKey: UOPGEPBGZJSQNG-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-3-{[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-3-({[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.862346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7106783
• LogD (pH = 7.4): 0.80367893
• Log P: 1.0358948
• 摩尔折射率: 99.9003 cm^3
• 极化性: 39.49052 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.84
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6