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

• ChemBase编号: 700899
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: [C@]1([C@@H](CN(C1)CCC(=O)NCc1ccc(cc1)OC)C)(C1CCC1)O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCN1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C20H30N2O3/c1-15-13-22(14-20(15,24)17-4-3-5-17)11-10-19(23)21-12-16-6-8-18(25-2)9-7-16/h6-9,15,17,24H,3-5,10-14H2,1-2H3,(H,21,23)/t15-,20+/m1/s1
• InChIKey: WDFSVTLQANFCRT-QRWLVFNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.946693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6816127
• LogD (pH = 7.4): -0.7442384
• Log P: 1.7750388
• 摩尔折射率: 98.2747 cm^3
• 极化性: 38.67884 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: 2.02
• LOG S: -3.45
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7