2-(3-methoxypropyl)-8-(2-methylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 722440
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(c1c(nccc1)C)N1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)c1cccnc1C
• InChI: InChI=1S/C19H27N3O3/c1-15-16(5-3-8-20-15)18(24)21-10-6-19(7-11-21)13-17(23)22(14-19)9-4-12-25-2/h3,5,8H,4,6-7,9-14H2,1-2H3
• InChIKey: MNKLTOQSNYLZCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-(2-methylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-(2-methylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-[(2-methyl-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): -0.406704
• LogD (pH = 7.4): -0.36269835
• Log P: -0.3621051
• 摩尔折射率: 95.8344 cm^3
• 极化性: 36.59236 Å^3
• 极化表面积: 62.74 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: -0.07
• LOG S: -2.97
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5