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

• ChemBase编号: 781158
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCN(c3ncc(cc3)Cl)CC1)CN(C2)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C18H25ClN4O2/c1-25-12-18(24)23-10-15-14(16(15)11-23)9-21-4-6-22(7-5-21)17-3-2-13(19)8-20-17/h2-3,8,14-16H,4-7,9-12H2,1H3/t14-,15-,16+
• InChIKey: YSPRWOWYVXECCL-PHZGNYQRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5S,6R)-6-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexan-3-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(1R,5S,6R)-6-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexan-3-yl]-2-methoxyethanone
• 别名: (1R*,5S*,6r)-6-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-3-(methoxyacetyl)-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): -1.7597846
• LogD (pH = 7.4): 0.015310057
• Log P: 0.82650113
• 摩尔折射率: 98.4308 cm^3
• 极化性: 37.65544 Å^3
• 极化表面积: 48.91 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: 0
• Log P: 1.27
• LOG S: -2.94
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5