N-[(3R,4S)-4-cyclopropyl-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 358986
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CO)C1)C1CC1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C18H26N2O3/c1-12-7-13(3-6-17(12)23-2)8-20-9-15(14-4-5-14)16(10-20)19-18(22)11-21/h3,6-7,14-16,21H,4-5,8-11H2,1-2H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: NZDIJCRMPXMCBB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(4-methoxy-3-methylbenzyl)-3-pyrrolidinyl]-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.514078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6968378
• LogD (pH = 7.4): 0.056057725
• Log P: 1.1703948
• 摩尔折射率: 89.5313 cm^3
• 极化性: 34.921772 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.85
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6