1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propan-1-one

• ChemBase编号: 579797
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1CC(CC1)(c1ccccc1)O
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1CCC(C1)(O)c1ccccc1)cccc2
• InChI: InChI=1S/C21H23N3O3/c25-14-19-22-17-8-4-5-9-18(17)24(19)12-10-20(26)23-13-11-21(27,15-23)16-6-2-1-3-7-16/h1-9,25,27H,10-15H2
• InChIKey: BSVNQZBBBJJDAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propan-1-one
• IUPAC传统名: 1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propan-1-one
• 别名: 1-{3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanoyl}-3-phenyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.48156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0007473
• LogD (pH = 7.4): 1.050074
• Log P: 1.0507439
• 摩尔折射率: 101.7688 cm^3
• 极化性: 40.680664 Å^3
• 极化表面积: 78.59 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: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -4.03
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5