3-methoxy-1-[(1R,5S,6R)-6-{[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one

• ChemBase编号: 670395
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCN(Cc3ccncc3)CC1)CN(C2)C(=O)CCOC
• Canonical SMILES: COCCC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H30N4O2/c1-26-11-4-20(25)24-14-18-17(19(18)15-24)13-23-9-7-22(8-10-23)12-16-2-5-21-6-3-16/h2-3,5-6,17-19H,4,7-15H2,1H3/t17-,18-,19+
• InChIKey: QPZVNAICAZMCTB-LDLYASANSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-[(1R,5S,6R)-6-{[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
• IUPAC传统名: 3-methoxy-1-[(1R,5S,6R)-6-{[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
• 别名: (1R*,5S*,6r)-3-(3-methoxypropanoyl)-6-{[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.314171
• LogD (pH = 7.4): -1.5824876
• Log P: -0.30163544
• 摩尔折射率: 102.126 cm^3
• 极化性: 39.81689 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.0
• LOG S: -0.97
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7