3-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-1,2-dimethyl-1H-indol-5-ol

• ChemBase编号: 600804
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1c(C)n(c2c1cc(O)cc2)C)C
• InChI: InChI=1S/C18H25N3O3/c1-12-16(14-9-13(22)5-6-15(14)20(12)4)17(23)21-8-7-18(24,11-21)10-19(2)3/h5-6,9,22,24H,7-8,10-11H2,1-4H3
• InChIKey: XEZTVUFRWOGGPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-1,2-dimethyl-1H-indol-5-ol
• IUPAC传统名: 3-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-1,2-dimethylindol-5-ol
• 别名: 3-({3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}carbonyl)-1,2-dimethyl-1H-indol-5-ol

理论计算性质

JChem

• Acid pKa: 9.617196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5031922
• LogD (pH = 7.4): -0.9061078
• Log P: 0.27971223
• 摩尔折射率: 94.8112 cm^3
• 极化性: 36.802254 Å^3
• 极化表面积: 68.94 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: 4
• 质子供体: 2
• Log P: -0.56
• LOG S: -1.87
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 3