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

• ChemBase编号: 344507
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCCC2)cc(nc1c1ccccc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-16-11-20(23-21(22-16)17-7-3-2-4-8-17)25-13-18(19(14-25)15-26)12-24-9-5-6-10-24/h2-4,7-8,11,18-19,26H,5-6,9-10,12-15H2,1H3/t18-,19-/m1/s1
• InChIKey: HBCRJCDJOUGKOG-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(6-methyl-2-phenylpyrimidin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2596277
• LogD (pH = 7.4): 0.81625694
• Log P: 2.9098089
• 摩尔折射率: 116.8788 cm^3
• 极化性: 40.829483 Å^3
• 极化表面积: 52.49 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: 1.97
• LOG S: -2.44
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5