1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethan-1-one

• ChemBase编号: 315250
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: N1(C(=O)Cc2ccccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)Cc1ccccc1
• InChI: InChI=1S/C16H24N2O2/c1-17(2)9-14-10-18(11-15(14)12-19)16(20)8-13-6-4-3-5-7-13/h3-7,14-15,19H,8-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: ISZUMNSLLKFCOU-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(phenylacetyl)pyrrolidin-3-yl]methanol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.4
• LOG S: -1.56
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): -2.9877965
• LogD (pH = 7.4): -1.5050621
• Log P: 0.3056495
• 摩尔折射率: 80.852 cm^3
• 极化性: 31.36719 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
• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1