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

• ChemBase编号: 392324
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CCCOC)CC2)cn(c(=O)cc1)C
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C19H27N3O4/c1-20-13-15(4-5-16(20)23)18(25)21-9-6-19(7-10-21)12-17(24)22(14-19)8-3-11-26-2/h4-5,13H,3,6-12,14H2,1-2H3
• InChIKey: WAAVIQPPSBRVLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-(1-methyl-6-oxopyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-[(1-methyl-6-oxo-1,6-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): -1.2310416
• LogD (pH = 7.4): -1.2310398
• Log P: -1.2310398
• 摩尔折射率: 99.0268 cm^3
• 极化性: 37.417732 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: -0.92
• LOG S: -2.36
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 5