[(3R,4R)-1-[2-(dimethylamino)benzoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 567801
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)c2c(N(C)C)cccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C20H31N3O2/c1-21(2)19-9-5-4-8-18(19)20(25)23-13-16(17(14-23)15-24)12-22-10-6-3-7-11-22/h4-5,8-9,16-17,24H,3,6-7,10-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: GXFNFXNRYWYMPU-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[2-(dimethylamino)benzoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[2-(dimethylamino)benzoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[2-(dimethylamino)benzoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0469139
• LogD (pH = 7.4): -0.6281943
• Log P: 1.2838941
• 摩尔折射率: 103.3712 cm^3
• 极化性: 38.92794 Å^3
• 极化表面积: 47.02 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: 0.57
• LOG S: -2.21
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5