8-(1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 324472
• 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(cc1)C)C)C(=O)N1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2ccc(n(c2=O)C)C)CCC1=O
• InChI: InChI=1S/C20H29N3O4/c1-15-5-6-16(18(25)21(15)2)19(26)23-10-4-8-20(14-23)9-7-17(24)22(13-20)11-12-27-3/h5-6H,4,7-14H2,1-3H3
• InChIKey: MFGVMSQWTSMKKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33626294
• LogD (pH = 7.4): -0.33626145
• Log P: -0.33626142
• 摩尔折射率: 104.5026 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.2
• LOG S: -3.08
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4