2-methyl-4-(4-{[(1R,5S,6S)-6-(4-methylpiperazine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl}phenyl)but-3-yn-2-ol

• ChemBase编号: 357626
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1ccc(C#CC(O)(C)C)cc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C23H31N3O2/c1-23(2,28)9-8-17-4-6-18(7-5-17)14-25-15-19-20(16-25)21(19)22(27)26-12-10-24(3)11-13-26/h4-7,19-21,28H,10-16H2,1-3H3/t19-,20+,21+
• InChIKey: OSWKXTOYMHLDJI-AERCQKQUSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[(1R,5S,6S)-6-(4-methylpiperazine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl}phenyl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[(1R,5S,6S)-6-(4-methylpiperazine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl}phenyl)but-3-yn-2-ol
• 别名: 2-methyl-4-[4-({(1R*,5S*,6r)-6-[(4-methylpiperazin-1-yl)carbonyl]-3-azabicyclo[3.1.0]hex-3-yl}methyl)phenyl]but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1996467
• LogD (pH = 7.4): -0.17040984
• Log P: 1.2560107
• 摩尔折射率: 110.0921 cm^3
• 极化性: 43.220024 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.47
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5