1-[(3R)-3-cyclopropyl-3-hydroxy-4,4-dimethylpyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 398035
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: N1(C(=O)Cc2cnccc2)C[C@](C(C1)(C)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@@](C(C1)(C)C)(O)C1CC1)Cc1cccnc1
• InChI: InChI=1S/C16H22N2O2/c1-15(2)10-18(11-16(15,20)13-5-6-13)14(19)8-12-4-3-7-17-9-12/h3-4,7,9,13,20H,5-6,8,10-11H2,1-2H3/t16-/m1/s1
• InChIKey: QEFMDRAGPGIJQP-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R)-3-cyclopropyl-3-hydroxy-4,4-dimethylpyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R)-3-cyclopropyl-3-hydroxy-4,4-dimethylpyrrolidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: (3R)-3-cyclopropyl-4,4-dimethyl-1-(3-pyridinylacetyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.775853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8868181
• LogD (pH = 7.4): 0.96670514
• Log P: 0.9678522
• 摩尔折射率: 76.2741 cm^3
• 极化性: 30.054848 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -0.55
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3