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

• ChemBase编号: 650407
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C(=O)CN(c2ccccc2)C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CN(c1ccccc1)C
• InChI: InChI=1S/C17H27N3O2/c1-18(2)9-14-10-20(11-15(14)13-21)17(22)12-19(3)16-7-5-4-6-8-16/h4-8,14-15,21H,9-13H2,1-3H3/t14-,15-/m1/s1
• InChIKey: LSTDEDLONYELPA-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-[methyl(phenyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethanone
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(N-methyl-N-phenylglycyl)pyrrolidin-3-yl]methanol

理论计算性质

Provided by Chembridge

• LOG S: -1.85
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 0.5

JChem

• 摩尔折射率: 90.0576 cm^3
• 极化性: 34.35031 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.417045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0395179
• LogD (pH = 7.4): -1.5567831
• Log P: 0.25392836