N-[(3S,4R)-1-(5-methoxy-1H-indole-2-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 771802
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: N1(C(=O)c2[nH]c3c(c2)cc(cc3)OC)C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1[nH]c2c(c1)cc(cc2)OC
• InChI: InChI=1S/C18H25N3O4S/c1-4-5-12-10-21(11-17(12)20-26(3,23)24)18(22)16-9-13-8-14(25-2)6-7-15(13)19-16/h6-9,12,17,19-20H,4-5,10-11H2,1-3H3/t12-,17-/m1/s1
• InChIKey: JQBXKFKOSQCZAN-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-methoxy-1H-indole-2-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(5-methoxy-1H-indole-2-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(5-methoxy-1H-indol-2-yl)carbonyl]-4-propylpyrrolidin-3-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.529364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9658908
• LogD (pH = 7.4): 0.96560895
• Log P: 0.96589446
• 摩尔折射率: 99.5366 cm^3
• 极化性: 40.21147 Å^3
• 极化表面积: 91.5 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: 2
• Log P: 0.39
• LOG S: -2.3
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 5