2-ethyl-8-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 558191
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CC)CCC1)C1(N2CCCC2)CCCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)C2(CCCC2)N2CCCC2)CCC1=O
• InChI: InChI=1S/C21H35N3O2/c1-2-22-16-20(12-8-18(22)25)9-7-13-23(17-20)19(26)21(10-3-4-11-21)24-14-5-6-15-24/h2-17H2,1H3
• InChIKey: BORUNAXUQORTEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[(1-pyrrolidin-1-ylcyclopentyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4606117
• LogD (pH = 7.4): 0.17104931
• Log P: 1.6944675
• 摩尔折射率: 103.439 cm^3
• 极化性: 40.43592 Å^3
• 极化表面积: 43.86 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: 2.24
• LOG S: -3.75
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3