2-(3-methoxypropyl)-8-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 406207
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C19H27N3O4/c1-14-4-5-15(17(24)20-14)18(25)21-9-6-19(7-10-21)12-16(23)22(13-19)8-3-11-26-2/h4-5H,3,6-13H2,1-2H3,(H,20,24)
• InChIKey: LSLHCHWTZBFTNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-[(6-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 10.751431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1004568
• LogD (pH = 7.4): -1.1006252
• Log P: -1.1004539
• 摩尔折射率: 100.0243 cm^3
• 极化性: 37.417732 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.56
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 5