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

• ChemBase编号: 502979
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CCC2(OC(=O)N(C2)CCCCCC)CC1
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C20H29N3O4/c1-3-4-5-6-12-23-15-20(27-19(23)26)9-13-22(14-10-20)18(25)16-8-7-11-21(2)17(16)24/h7-8,11H,3-6,9-10,12-15H2,1-2H3
• InChIKey: KRPQIGZBNQXFFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-(1-methyl-2-oxopyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-[(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3064617
• LogD (pH = 7.4): 1.3064623
• Log P: 1.3064623
• 摩尔折射率: 102.974 cm^3
• 极化性: 39.25165 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.45
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 6