3-methyl-8-{[4-(pyridin-2-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 762705
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ccc(c3ncccc3)cc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C20H23N3O2/c1-22-15-20(25-19(22)24)9-12-23(13-10-20)14-16-5-7-17(8-6-16)18-4-2-3-11-21-18/h2-8,11H,9-10,12-15H2,1H3
• InChIKey: VCMUFKMSAAHEKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{[4-(pyridin-2-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{[4-(pyridin-2-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-(4-pyridin-2-ylbenzyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.636087
• LogD (pH = 7.4): 1.1170985
• Log P: 2.355281
• 摩尔折射率: 96.4745 cm^3
• 极化性: 38.93444 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.71
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3