2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(1-methylpiperidin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 349362
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(CN2C(=O)CC3(C2)CCN(CC2N(C)CCCC2)CC3)c(onc1C)C
• Canonical SMILES: CN1CCCCC1CN1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H34N4O2/c1-16-19(17(2)27-22-16)14-25-15-21(12-20(25)26)7-10-24(11-8-21)13-18-6-4-5-9-23(18)3/h18H,4-15H2,1-3H3
• InChIKey: RVVHPRLRYRVWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(1-methylpiperidin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(1-methylpiperidin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-[(1-methylpiperidin-2-yl)methyl]-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): -3.0600302
• LogD (pH = 7.4): -1.5034995
• Log P: 0.9788719
• 摩尔折射率: 108.1763 cm^3
• 极化性: 41.375896 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.41
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4