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

• ChemBase编号: 857534
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CN2C(=O)CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CN1CCCCCC1=O
• InChI: InChI=1S/C17H27N3O3/c1-18-9-5-7-17(16(18)23)8-11-20(13-17)15(22)12-19-10-4-2-3-6-14(19)21/h2-13H2,1H3
• InChIKey: BYWYGKNJALKMIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[2-(2-oxoazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[2-(2-oxoazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-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): -0.3964943
• LogD (pH = 7.4): -0.39649403
• Log P: -0.39649403
• 摩尔折射率: 86.6697 cm^3
• 极化性: 33.521164 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.45
• LOG S: -1.93
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2