2-methyl-4-(4-{[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 482177
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N1([C@@H]2CN(CC[C@H]1CC2)C)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CN1CC[C@@H]2N([C@H](C1)CC2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H32N2O/c1-20(2,23)12-10-16-4-6-17(7-5-16)14-22-18-8-9-19(22)15-21(3)13-11-18/h4-7,18-19,23H,8-15H2,1-3H3/t18-,19+/m1/s1
• InChIKey: JCHZZOQGDKMBPB-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[(1S*,6R*)-3-methyl-3,9-diazabicyclo[4.2.1]non-9-yl]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1654308
• LogD (pH = 7.4): 0.14306067
• Log P: 3.0100853
• 摩尔折射率: 97.6265 cm^3
• 极化性: 38.27895 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.59
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5