[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 599985
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)c(c(nc(n1)C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)c1nc(C)nc(c1C)C
• InChI: InChI=1S/C19H33N5O/c1-14-15(2)20-16(3)21-19(14)24-11-17(18(12-24)13-25)10-23-7-5-6-22(4)8-9-23/h17-18,25H,5-13H2,1-4H3/t17-,18-/m1/s1
• InChIKey: YDAVWCSILIGZID-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2,5,6-trimethylpyrimidin-4-yl)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): -3.8792603
• LogD (pH = 7.4): -1.1249316
• Log P: 1.0916001
• 摩尔折射率: 104.5078 cm^3
• 极化性: 39.280678 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -0.98
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4