2-cyclopentyl-N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 341474
• 分子式: C17H30N2O3S
• 平均质量: 342.4967
• 单一同位素质量: 342.19771383
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)CC2CCCC2)C1)C1CC1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C)CC1CCCC1
• InChI: InChI=1S/C17H30N2O3S/c1-23(21,22)9-8-19-11-15(14-6-7-14)16(12-19)18-17(20)10-13-4-2-3-5-13/h13-16H,2-12H2,1H3,(H,18,20)/t15-,16+/m1/s1
• InChIKey: UFGMLCPZDMQNPO-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]acetamide
• 别名: 2-cyclopentyl-N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.514178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9419931
• LogD (pH = 7.4): 0.3319705
• Log P: 0.4446471
• 摩尔折射率: 90.9558 cm^3
• 极化性: 36.77927 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.7
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7