2-[benzyl(methyl)amino]-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 641208
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)CN(Cc2ccccc2)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CN(CC(=O)N1C[C@H]([C@](C1)(O)C1CC1)C)Cc1ccccc1
• InChI: InChI=1S/C18H26N2O2/c1-14-10-20(13-18(14,22)16-8-9-16)17(21)12-19(2)11-15-6-4-3-5-7-15/h3-7,14,16,22H,8-13H2,1-2H3/t14-,18+/m1/s1
• InChIKey: OKBNNZCMJOOUSL-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[benzyl(methyl)amino]-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-(N-benzyl-N-methylglycyl)-3-cyclopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37605822
• LogD (pH = 7.4): 1.1960438
• Log P: 1.4748048
• 摩尔折射率: 87.4078 cm^3
• 极化性: 34.321266 Å^3
• 极化表面积: 43.78 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: 2.07
• LOG S: -3.17
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5