N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 552949
• 分子式: C18H21F3N2O2
• 平均质量: 354.3667496
• 单一同位素质量: 354.15551258
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2C)C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cc(ccc1C)C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O2/c1-10-3-6-13(18(19,20)21)7-14(10)17(25)23-8-15(12-4-5-12)16(9-23)22-11(2)24/h3,6-7,12,15-16H,4-5,8-9H2,1-2H3,(H,22,24)/t15-,16+/m1/s1
• InChIKey: YZWSHDZVOWOIGZ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-methyl-5-(trifluoromethyl)benzoyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.95086
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.379758
• LogD (pH = 7.4): 2.3797581
• Log P: 2.3797581
• 摩尔折射率: 87.6687 cm^3
• 极化性: 32.389 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.19
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4