(3R,4R)-3-cyclobutyl-4-methyl-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 686305
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H22N4O2/c1-13-11-23(12-19(13,25)16-5-2-6-16)18(24)15-9-21-17(22-10-15)14-4-3-7-20-8-14/h3-4,7-10,13,16,25H,2,5-6,11-12H2,1H3/t13-,19+/m1/s1
• InChIKey: WMRBCDRECQBUGM-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]pyrrolidin-3-ol

理论计算性质

Provided by Chembridge

• Log P: 0.29
• LOG S: -3.23
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 104.5562 cm^3
• 极化性: 36.495983 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.933837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1334999
• LogD (pH = 7.4): 1.1417086
• Log P: 1.1418146