2-cyclobutyl-N-[(3R,4S)-4-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]acetamide

• ChemBase编号: 423025
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: [C@H]1([C@H](CN(C1)C)c1ccc(cc1)OC)NC(=O)CC1CCC1
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1NC(=O)CC1CCC1)C
• InChI: InChI=1S/C18H26N2O2/c1-20-11-16(14-6-8-15(22-2)9-7-14)17(12-20)19-18(21)10-13-4-3-5-13/h6-9,13,16-17H,3-5,10-12H2,1-2H3,(H,19,21)/t16-,17+/m1/s1
• InChIKey: UYXKUNMZUYAHIR-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-N-[(3R,4S)-4-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-cyclobutyl-N-[(3R,4S)-4-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]acetamide
• 别名: 2-cyclobutyl-N-[(3R*,4S*)-4-(4-methoxyphenyl)-1-methyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.688472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48111826
• LogD (pH = 7.4): 1.2873429
• Log P: 2.0286567
• 摩尔折射率: 87.4982 cm^3
• 极化性: 34.37864 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.57
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5