8-(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 675326
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCC2(CC1)CN(C(C2)C(=O)O)C)C
• InChI: InChI=1S/C20H29N3O4/c1-5-23-14(3)10-13(2)16(18(23)25)17(24)22-8-6-20(7-9-22)11-15(19(26)27)21(4)12-20/h10,15H,5-9,11-12H2,1-4H3,(H,26,27)
• InChIKey: XOWSWZXMKQDACU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

Provided by Chembridge

• Log P: 0.45
• LOG S: -4.39
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 104.2471 cm^3
• 极化性: 39.384007 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 1.4960833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3783648
• LogD (pH = 7.4): -2.379179
• Log P: -2.3783636