7-cyclopentyl-2-[2-(2-oxoazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 430474
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)CN2C(=O)CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCC1)CN1CCCCCC1=O
• InChI: InChI=1S/C21H33N3O3/c25-18-9-2-1-5-12-22(18)15-19(26)23-14-11-21(16-23)10-6-13-24(20(21)27)17-7-3-4-8-17/h17H,1-16H2
• InChIKey: UILFFOBMPXXSNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-[2-(2-oxoazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-[2-(2-oxoazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[(2-oxoazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 19.468504
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9582058
• LogD (pH = 7.4): 0.9582078
• Log P: 0.95820785
• 摩尔折射率: 103.0829 cm^3
• 极化性: 40.141186 Å^3
• 极化表面积: 60.93 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: 1.95
• LOG S: -3.6
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3