2-methoxy-1-[(1R,5S,6R)-6-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethan-1-one

• ChemBase编号: 835766
• 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(Cc3ncccc3C)CC1)CN(C2)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H30N4O2/c1-15-4-3-5-21-19(15)13-23-8-6-22(7-9-23)10-16-17-11-24(12-18(16)17)20(25)14-26-2/h3-5,16-18H,6-14H2,1-2H3/t16-,17-,18+
• InChIKey: ZKKHFCGVANWUPJ-NNZMDNLPSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[(1R,5S,6R)-6-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[(1R,5S,6R)-6-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
• 别名: (1R*,5S*,6r)-3-(methoxyacetyl)-6-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane

理论计算性质

JChem

• Acid pKa: 19.831642
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8881779
• LogD (pH = 7.4): -1.1118995
• Log P: 0.056245107
• 摩尔折射率: 101.9456 cm^3
• 极化性: 39.741722 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: -0.7
• LOG S: -1.23
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6