N-[(3R,4S)-4-cyclopropyl-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 615881
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: C1(C(=O)N2C[C@@H]([C@@H](NS(=O)(=O)C)C2)C2CC2)(CC1)c1ccccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C18H24N2O3S/c1-24(22,23)19-16-12-20(11-15(16)13-7-8-13)17(21)18(9-10-18)14-5-3-2-4-6-14/h2-6,13,15-16,19H,7-12H2,1H3/t15-,16+/m1/s1
• InChIKey: XHELQXSGZUCZND-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(1-phenylcyclopropyl)carbonyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.398083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0989623
• LogD (pH = 7.4): 1.098581
• Log P: 1.0989672
• 摩尔折射率: 91.5795 cm^3
• 极化性: 36.772617 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.02
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4