1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 520917
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C18H26N2O2/c1-19(2)17-11-20(10-16(17)15-7-8-15)18(22)9-13-3-5-14(12-21)6-4-13/h3-6,15-17,21H,7-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: FTMYDEGGKBRDRS-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: (4-{2-[(3S*,4R*)-3-cyclopropyl-4-(dimethylamino)-1-pyrrolidinyl]-2-oxoethyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.035342
• LogD (pH = 7.4): -0.47473952
• Log P: 1.1980857
• 摩尔折射率: 88.1466 cm^3
• 极化性: 34.315464 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: 0.76
• LOG S: -2.06
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5