1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 862341
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1[nH]c2c(c1CCC(=O)N1CC(c3c(C)cccc3)(CC1)O)CCCC2
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H27N3O2/c1-15-6-2-4-8-17(15)21(26)12-13-24(14-21)20(25)11-10-19-16-7-3-5-9-18(16)22-23-19/h2,4,6,8,26H,3,5,7,9-14H2,1H3,(H,22,23)
• InChIKey: ICFDKXXYQFXYMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 3-(2-methylphenyl)-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.653935
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.509989
• LogD (pH = 7.4): 2.5101805
• Log P: 2.510183
• 摩尔折射率: 102.7618 cm^3
• 极化性: 38.95786 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.25
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4