1-(6-chloro-1-methyl-1H-indole-2-carbonyl)-3-(hydroxymethyl)pyrrolidin-3-ol

• ChemBase编号: 674738
• 分子式: C15H17ClN2O3
• 平均质量: 308.76008
• 单一同位素质量: 308.09277009
• SMILES: c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)N1CC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(C1)C(=O)c1cc2c(n1C)cc(cc2)Cl
• InChI: InChI=1S/C15H17ClN2O3/c1-17-12-7-11(16)3-2-10(12)6-13(17)14(20)18-5-4-15(21,8-18)9-19/h2-3,6-7,19,21H,4-5,8-9H2,1H3
• InChIKey: RYPHJNYHQCQVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloro-1-methyl-1H-indole-2-carbonyl)-3-(hydroxymethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-(6-chloro-1-methylindole-2-carbonyl)-3-(hydroxymethyl)pyrrolidin-3-ol
• 别名: 1-[(6-chloro-1-methyl-1H-indol-2-yl)carbonyl]-3-(hydroxymethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.525364
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6094886
• LogD (pH = 7.4): 0.6094883
• Log P: 0.60948867
• 摩尔折射率: 80.6361 cm^3
• 极化性: 31.73484 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.08
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 2