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

• ChemBase编号: 332568
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)CC2C=CCC2)CC3)c(onc1C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C)CC1CCC=C1
• InChI: InChI=1S/C21H29N3O3/c1-15-18(16(2)27-22-15)13-24-14-21(12-20(24)26)7-9-23(10-8-21)19(25)11-17-5-3-4-6-17/h3,5,17H,4,6-14H2,1-2H3
• InChIKey: LRKXCMLWUAVBCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(cyclopent-2-en-1-yl)acetyl]-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(cyclopent-2-en-1-yl)acetyl]-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2-cyclopenten-1-ylacetyl)-2-[(3,5-dimethyl-4-isoxazolyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.77255845
• LogD (pH = 7.4): 0.7726013
• Log P: 0.77260184
• 摩尔折射率: 104.9091 cm^3
• 极化性: 39.311127 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.43
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4