7-(cyclobutylmethyl)-2-(3-methylfuran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 786366
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)c2c(cco2)C)CC1
• Canonical SMILES: Cc1ccoc1C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C19H26N2O3/c1-14-6-11-24-16(14)17(22)21-10-8-19(13-21)7-3-9-20(18(19)23)12-15-4-2-5-15/h6,11,15H,2-5,7-10,12-13H2,1H3
• InChIKey: NDRQKSWZMHOVHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(3-methylfuran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(3-methylfuran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(3-methyl-2-furoyl)-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): 2.02196
• LogD (pH = 7.4): 2.0219612
• Log P: 2.0219612
• 摩尔折射率: 91.5178 cm^3
• 极化性: 34.78449 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.71
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3