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

• ChemBase编号: 701522
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCCC2)c(c(nc1N1CCCC1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)c1nc(nc(c1C)C)N1CCCC1
• InChI: InChI=1S/C20H33N5O/c1-15-16(2)21-20(24-9-5-6-10-24)22-19(15)25-12-17(18(13-25)14-26)11-23-7-3-4-8-23/h17-18,26H,3-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: NZHIYDGEJTTXCA-QZTJIDSGSA-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-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-(pyrrolidin-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): -2.9026089
• LogD (pH = 7.4): -0.30918187
• Log P: 2.049699
• 摩尔折射率: 108.4245 cm^3
• 极化性: 40.083073 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: 2.43
• LOG S: -2.89
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5