3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase编号: 690720
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: [C@@]1(C2CC2)([C@@H](CN(C1)CCC(=O)NCc1ccc(cc1)OC)C)O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCN1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C19H28N2O3/c1-14-12-21(13-19(14,23)16-5-6-16)10-9-18(22)20-11-15-3-7-17(24-2)8-4-15/h3-4,7-8,14,16,23H,5-6,9-13H2,1-2H3,(H,20,22)/t14-,19+/m1/s1
• InChIKey: AWAQIRMCBVPTQP-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
• 别名: 3-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-N-(4-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.94572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1219232
• LogD (pH = 7.4): -1.1514219
• Log P: 1.3304702
• 摩尔折射率: 93.6737 cm^3
• 极化性: 36.837852 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.46
• LOG S: -2.87
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7