[(3R,4R)-1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 401602
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1cc(c(cc1C)OC)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1cc(C(C)C)c(cc1C)OC
• InChI: InChI=1S/C22H36N2O2/c1-16(2)21-10-18(17(3)9-22(21)26-4)11-24-13-19(20(14-24)15-25)12-23-7-5-6-8-23/h9-10,16,19-20,25H,5-8,11-15H2,1-4H3/t19-,20-/m1/s1
• InChIKey: PFKFPBSJOQJYRU-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(5-isopropyl-4-methoxy-2-methylbenzyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5953693
• LogD (pH = 7.4): -0.14699978
• Log P: 2.9754453
• 摩尔折射率: 109.7077 cm^3
• 极化性: 42.54061 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.48
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7