1-methyl-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 549881
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C18H30N4O3/c1-20-12-13-22(14-18(20)7-6-15(23)19-9-8-18)17(25)5-3-11-21-10-2-4-16(21)24/h2-14H2,1H3,(H,19,23)
• InChIKey: FFHCGFYRPVBEKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[4-(2-oxo-1-pyrrolidinyl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.704334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.04329
• LogD (pH = 7.4): -2.278711
• Log P: -1.5723855
• 摩尔折射率: 95.0734 cm^3
• 极化性: 36.884388 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: -1.17
• LOG S: -2.07
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4