2-(2-methylpyridin-4-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 507649
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(c2cc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C19H27N3O2/c1-15-13-17(3-8-20-15)21-10-7-19(14-21)6-2-9-22(18(19)23)16-4-11-24-12-5-16/h3,8,13,16H,2,4-7,9-12,14H2,1H3
• InChIKey: KPQGEMOMRBKSJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpyridin-4-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-methylpyridin-4-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2-methyl-4-pyridinyl)-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5398647
• LogD (pH = 7.4): -0.3453336
• Log P: 0.90808254
• 摩尔折射率: 94.0096 cm^3
• 极化性: 35.987946 Å^3
• 极化表面积: 45.67 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: 1.4
• LOG S: -2.8
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2