2-{[(1R,5S,6S)-6-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl}phenol

• ChemBase编号: 620531
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1c(O)cccc1)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccccc1O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H25N5O2/c27-18-5-2-1-4-15(18)12-24-13-16-17(14-24)19(16)20(28)25-8-10-26(11-9-25)21-22-6-3-7-23-21/h1-7,16-17,19,27H,8-14H2/t16-,17+,19+
• InChIKey: ZKOPMHYIRLDYPV-DZFIZOCASA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,5S,6S)-6-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl}phenol
• IUPAC传统名: 2-{[(1R,5S,6S)-6-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl}phenol
• 别名: 2-({(1R*,5S*,6r)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]-3-azabicyclo[3.1.0]hex-3-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.294519
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1051412
• LogD (pH = 7.4): -0.67191976
• Log P: 0.139
• 摩尔折射率: 107.677 cm^3
• 极化性: 40.686405 Å^3
• 极化表面积: 72.8 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.19
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4