4-{3-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 452435
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C(=O)c1cc(CCC(O)(C)C)ccc1)C2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H30N2O2/c1-20(2,24)9-8-14-6-5-7-15(10-14)19(23)22-12-17-16(11-21(3)4)18(17)13-22/h5-7,10,16-18,24H,8-9,11-13H2,1-4H3/t16-,17-,18+
• InChIKey: DILZIPVNOFPOTO-NNZMDNLPSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-[3-({(1R*,5S*,6r)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}carbonyl)phenyl]-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5913721
• LogD (pH = 7.4): -0.3219167
• Log P: 1.7987593
• 摩尔折射率: 98.3668 cm^3
• 极化性: 37.710735 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.2
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6