1-methyl-3-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 563296
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C19H29N3O2/c1-14(2)16-6-5-15(17(23)21(16)4)18(24)22-12-9-19(13-22)7-10-20(3)11-8-19/h5-6,14H,7-13H2,1-4H3
• InChIKey: VNHACMLCZHCOTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-isopropyl-1-methyl-3-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}pyridin-2-one
• 别名: 6-isopropyl-1-methyl-3-[(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3295734
• LogD (pH = 7.4): -0.8258788
• Log P: 0.94963336
• 摩尔折射率: 98.3822 cm^3
• 极化性: 36.99744 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 0.63
• LOG S: -2.15
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2