[(3R,4R)-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 333794
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCCCC2)c(c(nc1N1CCCC1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1nc(nc(c1C)C)N1CCCC1
• InChI: InChI=1S/C21H35N5O/c1-16-17(2)22-21(25-10-6-7-11-25)23-20(16)26-13-18(19(14-26)15-27)12-24-8-4-3-5-9-24/h18-19,27H,3-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: DJJMBOGKCHMPHF-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4238572
• LogD (pH = 7.4): 0.25337577
• Log P: 2.4942677
• 摩尔折射率: 113.0255 cm^3
• 极化性: 41.92397 Å^3
• 极化表面积: 55.73 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.48
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5