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

• ChemBase编号: 698064
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(=O)CCc2cnccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCc1cccnc1
• InChI: InChI=1S/C16H25N3O2/c1-18(2)9-14-10-19(11-15(14)12-20)16(21)6-5-13-4-3-7-17-8-13/h3-4,7-8,14-15,20H,5-6,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: RAWHGDIVTVKJKJ-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]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.852812
• LogD (pH = 7.4): -2.279488
• Log P: -0.46745425
• 摩尔折射率: 83.2961 cm^3
• 极化性: 32.31028 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.58
• LOG S: -0.84
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6