2-methyl-4-{3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 692159
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)[C@H]2C[C@H](N(C2)C)C1
• Canonical SMILES: CN1C[C@@H]2C[C@H]1CN2C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N2O2/c1-18(2,22)8-7-13-5-4-6-14(9-13)17(21)20-12-15-10-16(20)11-19(15)3/h4-6,9,15-16,22H,7-8,10-12H2,1-3H3/t15-,16-/m0/s1
• InChIKey: SAQCSUTXQHQMMH-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[(1S*,4S*)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11445841
• LogD (pH = 7.4): 1.4837055
• Log P: 1.7893585
• 摩尔折射率: 88.4456 cm^3
• 极化性: 34.025715 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.88
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4