(1S,5R)-3-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 526810
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C1[C@@H]2C(=O)N[C@H](CN1Cc1ccc(CCC(O)(C)C)cc1)CCC2
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H30N2O2/c1-20(2,24)11-10-15-6-8-16(9-7-15)12-22-13-17-4-3-5-18(14-22)21-19(17)23/h6-9,17-18,24H,3-5,10-14H2,1-2H3,(H,21,23)/t17-,18+/m1/s1
• InChIKey: WWTMYJHTYVEEOC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[4-(3-hydroxy-3-methylbutyl)benzyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.467334
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.27993205
• LogD (pH = 7.4): 1.4786259
• Log P: 2.5562367
• 摩尔折射率: 97.0786 cm^3
• 极化性: 37.928196 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 1.44
• LOG S: -2.84
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5