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

• ChemBase编号: 568432
• 分子式: C18H32N2O3S
• 平均质量: 356.52328
• 单一同位素质量: 356.21336389
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)CC2CCCCC2)C1)C1CC1)C
• Canonical SMILES: O=C(CC1CCCCC1)N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C18H32N2O3S/c1-24(22,23)10-9-20-12-16(15-7-8-15)17(13-20)19-18(21)11-14-5-3-2-4-6-14/h14-17H,2-13H2,1H3,(H,19,21)/t16-,17+/m1/s1
• InChIKey: ZHUWPWURVNWFKQ-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.559908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49742445
• LogD (pH = 7.4): 0.7765392
• Log P: 0.88921577
• 摩尔折射率: 95.5568 cm^3
• 极化性: 38.61647 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: 1.74
• LOG S: -3.29
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7