2-(3-methoxypropyl)-8-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 583610
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C21H31N3O4/c1-15-12-16(2)22(3)19(26)18(15)20(27)23-9-6-21(7-10-23)13-17(25)24(14-21)8-5-11-28-4/h12H,5-11,13-14H2,1-4H3
• InChIKey: WYXAUWUCLRFSML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-[(1,4,6-trimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6334178
• LogD (pH = 7.4): -0.63341653
• Log P: -0.63341653
• 摩尔折射率: 109.203 cm^3
• 极化性: 41.086575 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 0.26
• LOG S: -3.57
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 5