8-[(3,5-dichloropyridin-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 564375
• 分子式: C14H17Cl2N3O2
• 平均质量: 330.20968
• 单一同位素质量: 329.06978216
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(Cl)cncc1Cl)CC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C14H17Cl2N3O2/c1-18-9-14(21-13(18)20)2-4-19(5-3-14)8-10-11(15)6-17-7-12(10)16/h6-7H,2-5,8-9H2,1H3
• InChIKey: IGZUEEUXUYFZAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,5-dichloropyridin-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(3,5-dichloropyridin-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3,5-dichloropyridin-4-yl)methyl]-3-methyl-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): 0.3865137
• LogD (pH = 7.4): 1.4645779
• Log P: 1.5302949
• 摩尔折射率: 81.3199 cm^3
• 极化性: 31.84244 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.48
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2