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

• ChemBase编号: 327679
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(C(=O)c2c(nc(nc2)c2cnccc2)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C22H29N5O2/c1-16-20(11-24-21(25-16)17-6-5-7-23-10-17)22(29)27-13-18(19(14-27)15-28)12-26-8-3-2-4-9-26/h5-7,10-11,18-19,28H,2-4,8-9,12-15H2,1H3/t18-,19-/m1/s1
• InChIKey: QANOIFISASYVNL-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-4-(piperidin-1-ylmethyl)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): -2.8883924
• LogD (pH = 7.4): -1.3442941
• Log P: 0.5163481
• 摩尔折射率: 123.4526 cm^3
• 极化性: 43.467407 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: 0.14
• LOG S: -3.51
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5