1-methyl-4-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 480820
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)c(=O)[nH]cnc1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C15H21N5O3/c1-19-6-7-20(14(23)11-8-16-10-18-13(11)22)9-15(19)3-2-12(21)17-5-4-15/h8,10H,2-7,9H2,1H3,(H,17,21)(H,16,18,22)
• InChIKey: ZZIAMVCPWCLNFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(4-oxo-3H-pyrimidine-5-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 9.184024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.664125
• LogD (pH = 7.4): -2.9056282
• Log P: -2.4297812
• 摩尔折射率: 83.3133 cm^3
• 极化性: 31.886988 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -3.08
• LOG S: -0.21
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 1