(3R)-3-cyclopropyl-4,4-dimethyl-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 689821
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: N1(C(=O)c2cnc(cc2)C)C[C@](C(C1)(C)C)(C1CC1)O
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1C[C@@](C(C1)(C)C)(O)C1CC1
• InChI: InChI=1S/C16H22N2O2/c1-11-4-5-12(8-17-11)14(19)18-9-15(2,3)16(20,10-18)13-6-7-13/h4-5,8,13,20H,6-7,9-10H2,1-3H3/t16-/m1/s1
• InChIKey: VVTROZDYHWSUTG-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-cyclopropyl-4,4-dimethyl-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R)-3-cyclopropyl-4,4-dimethyl-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-ol
• 别名: (3R)-3-cyclopropyl-4,4-dimethyl-1-[(6-methyl-3-pyridinyl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.775234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0904101
• LogD (pH = 7.4): 1.1186832
• Log P: 1.1190569
• 摩尔折射率: 76.8142 cm^3
• 极化性: 29.76758 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.66
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2