N-[2-(cyclohex-1-en-1-yl)ethyl]-6-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 625450
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1ccc(Oc3ncccn3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(cc1)Oc1ncccn1)NCCC1=CCCCC1
• InChI: InChI=1S/C27H34N4O2/c32-25(28-16-11-21-5-2-1-3-6-21)24-19-27(24)12-17-31(18-13-27)20-22-7-9-23(10-8-22)33-26-29-14-4-15-30-26/h4-5,7-10,14-15,24H,1-3,6,11-13,16-20H2,(H,28,32)
• InChIKey: WVQIAAQSPIFANL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-6-[4-(2-pyrimidinyloxy)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.884192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0234661
• LogD (pH = 7.4): 2.78219
• Log P: 3.8587086
• 摩尔折射率: 131.0471 cm^3
• 极化性: 50.487625 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.02
• LOG S: -4.84
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8