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

• ChemBase编号: 452728
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1c(nc(cc1N1C[C@H]([C@H](C1)CO)CN1CCCC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• InChI: InChI=1S/C20H33N5O/c1-2-18-11-19(22-20(21-18)24-9-5-6-10-24)25-13-16(17(14-25)15-26)12-23-7-3-4-8-23/h11,16-17,26H,2-10,12-15H2,1H3/t16-,17-/m1/s1
• InChIKey: RIDZLBDRUUHEBA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(6-ethyl-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): -2.7505596
• LogD (pH = 7.4): -0.14587517
• Log P: 2.2368135
• 摩尔折射率: 108.0102 cm^3
• 极化性: 40.159252 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.95
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6