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

• ChemBase编号: 828385
• 分子式: C23H38N2O2
• 平均质量: 374.56002
• 单一同位素质量: 374.29332847
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1cc(c(cc1C)OC)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1cc(C(C)C)c(cc1C)OC
• InChI: InChI=1S/C23H38N2O2/c1-17(2)22-11-19(18(3)10-23(22)27-4)12-25-14-20(21(15-25)16-26)13-24-8-6-5-7-9-24/h10-11,17,20-21,26H,5-9,12-16H2,1-4H3/t20-,21-/m1/s1
• InChIKey: CBKHQWFZKJUNKY-NHCUHLMSSA-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-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(5-isopropyl-4-methoxy-2-methylbenzyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1225476
• LogD (pH = 7.4): 0.3977608
• Log P: 3.420014
• 摩尔折射率: 114.3087 cm^3
• 极化性: 44.385437 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: 3.69
• LOG S: -4.07
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7