7-cyclohexyl-2-[5-(methoxymethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 759613
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)c2oc(cc2)COC)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C21H30N2O4/c1-26-14-17-8-9-18(27-17)19(24)22-13-11-21(15-22)10-5-12-23(20(21)25)16-6-3-2-4-7-16/h8-9,16H,2-7,10-15H2,1H3
• InChIKey: XIWUAXOHMNYVGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[5-(methoxymethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[5-(methoxymethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[5-(methoxymethyl)-2-furoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8784404
• LogD (pH = 7.4): 1.8784423
• Log P: 1.8784423
• 摩尔折射率: 102.3924 cm^3
• 极化性: 39.24387 Å^3
• 极化表面积: 62.99 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: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.87
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4