7-methyl-3-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 345903
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C19H25N5O2/c1-14-4-5-16-21-15(13-24(16)12-14)17(25)23-10-6-19(7-11-23)18(26)20-8-3-9-22(19)2/h4-5,12-13H,3,6-11H2,1-2H3,(H,20,26)
• InChIKey: CFPGTYGIRVJAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

Provided by Chembridge

• Log P: -0.08
• LOG S: -3.03
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 100.6682 cm^3
• 极化性: 37.60035 Å^3
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.89227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1616228
• LogD (pH = 7.4): -0.45960662
• Log P: -0.005081603