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

• ChemBase编号: 845097
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)CN2C(=O)CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)CN1CCCCCC1=O
• InChI: InChI=1S/C21H33N3O3/c25-18-8-2-1-3-11-22(18)15-19(26)24-13-10-21(16-24)9-5-12-23(20(21)27)14-17-6-4-7-17/h17H,1-16H2
• InChIKey: BMWNAFOTVNTQFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[2-(2-oxoazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[2-(2-oxoazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-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): 0.82865053
• LogD (pH = 7.4): 0.8286519
• Log P: 0.8286519
• 摩尔折射率: 103.2127 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.57
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4