[(3R,4R)-4-(piperidin-1-ylmethyl)-1-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 763897
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)c2cnc(nc2)c2ncccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H27N5O2/c27-15-18-14-26(13-17(18)12-25-8-4-1-5-9-25)21(28)16-10-23-20(24-11-16)19-6-2-3-7-22-19/h2-3,6-7,10-11,17-18,27H,1,4-5,8-9,12-15H2/t17-,18-/m1/s1
• InChIKey: BDSNRRCHLSMCCU-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6866095
• LogD (pH = 7.4): -1.141768
• Log P: 0.7027334
• 摩尔折射率: 118.4891 cm^3
• 极化性: 41.710995 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.33
• LOG S: -3.01
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5