2-[2-(cyclohex-1-en-1-yl)acetyl]-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 682007
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(C(=O)CC2=CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCCCC1)CC1=CCCCC1
• InChI: InChI=1S/C23H36N2O2/c26-21(16-19-8-3-1-4-9-19)25-15-13-23(18-25)12-7-14-24(22(23)27)17-20-10-5-2-6-11-20/h8,20H,1-7,9-18H2
• InChIKey: ASOWAMMRXPJWCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(cyclohex-1-en-1-yl)acetyl]-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(cyclohex-1-en-1-yl)acetyl]-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(1-cyclohexen-1-ylacetyl)-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3797786
• LogD (pH = 7.4): 3.3797803
• Log P: 3.3797803
• 摩尔折射率: 109.2445 cm^3
• 极化性: 42.34966 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.71
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4