1-methyl-4-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 555358
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)CCn2c(=O)cccc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C18H26N4O3/c1-20-12-13-22(14-18(20)7-5-15(23)19-9-8-18)17(25)6-11-21-10-3-2-4-16(21)24/h2-4,10H,5-9,11-14H2,1H3,(H,19,23)
• InChIKey: RTNQPJZSZYGHDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[3-(2-oxopyridin-1-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[3-(2-oxo-1(2H)-pyridinyl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.600733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7354798
• LogD (pH = 7.4): -1.9709008
• Log P: -1.2645756
• 摩尔折射率: 96.1058 cm^3
• 极化性: 36.392532 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: -1.18
• LOG S: -2.03
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 3