methyl (1R,5S,6R)-6-({4-[2-(1H-pyrrol-1-yl)ethyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase编号: 397159
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCN(CCn3cccc3)CC1)CN(C2)C(=O)OC
• Canonical SMILES: COC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C18H28N4O2/c1-24-18(23)22-13-16-15(17(16)14-22)12-21-10-8-20(9-11-21)7-6-19-4-2-3-5-19/h2-5,15-17H,6-14H2,1H3/t15-,16-,17+
• InChIKey: TYWKLLCBWJBBAH-OSYLJGHBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,5S,6R)-6-({4-[2-(1H-pyrrol-1-yl)ethyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC传统名: methyl (1R,5S,6R)-6-({4-[2-(pyrrol-1-yl)ethyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
• 别名: methyl (1R*,5S*,6r)-6-({4-[2-(1H-pyrrol-1-yl)ethyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.257875
• LogD (pH = 7.4): -0.592796
• Log P: 0.85324484
• 摩尔折射率: 93.8856 cm^3
• 极化性: 36.5077 Å^3
• 极化表面积: 40.95 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: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -2.1
• 极化表面积: 40.95 Å^2
• 可自由旋转的化学键: 6