1-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-3-(hydroxymethyl)pyrrolidin-3-ol

• ChemBase编号: 520896
• 分子式: C20H19ClN2O3
• 平均质量: 370.82946
• 单一同位素质量: 370.10842016
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N1CC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(C1)C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C20H19ClN2O3/c21-14-6-7-16-15(10-14)17(13-4-2-1-3-5-13)18(22-16)19(25)23-9-8-20(26,11-23)12-24/h1-7,10,22,24,26H,8-9,11-12H2
• InChIKey: XNRPNSJEOGUTHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-3-(hydroxymethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-3-(hydroxymethyl)pyrrolidin-3-ol
• 别名: 1-[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]-3-(hydroxymethyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 12.252254
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.033038
• LogD (pH = 7.4): 2.0330327
• Log P: 2.033038
• 摩尔折射率: 100.8756 cm^3
• 极化性: 40.902496 Å^3
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.45
• LOG S: -2.29
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 3