3-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 327069
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCC2(CC1)CCNC(=O)CC2
• InChI: InChI=1S/C20H29N3O3/c1-4-16-14(2)13-15(18(25)22(16)3)19(26)23-11-8-20(9-12-23)6-5-17(24)21-10-7-20/h13H,4-12H2,1-3H3,(H,21,24)
• InChIKey: IDQMVOSDQNTAPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-(6-ethyl-1,5-dimethyl-2-oxopyridine-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.364835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38567445
• LogD (pH = 7.4): 0.38567537
• Log P: 0.38567543
• 摩尔折射率: 102.2774 cm^3
• 极化性: 38.5362 Å^3
• 极化表面积: 69.72 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: 1
• Log P: -0.04
• LOG S: -3.1
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 2