1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 443333
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)CCc1n(cnn1)C
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CCc1nncn1C
• InChI: InChI=1S/C15H24N4O2/c1-11-8-19(9-15(11,21)12-4-3-5-12)14(20)7-6-13-17-16-10-18(13)2/h10-12,21H,3-9H2,1-2H3/t11-,15+/m1/s1
• InChIKey: BQKAXYHVCMWQBA-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4074988
• LogD (pH = 7.4): -0.40732706
• Log P: -0.40732473
• 摩尔折射率: 80.7832 cm^3
• 极化性: 30.526587 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.68
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4