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

• ChemBase编号: 708907
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2c(Cl)cccc2)CC3)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)Cc1ccccc1Cl
• InChI: InChI=1S/C21H26ClN3O2/c1-15-18(16(2)27-23-15)13-25-14-21(11-20(25)26)7-9-24(10-8-21)12-17-5-3-4-6-19(17)22/h3-6H,7-14H2,1-2H3
• InChIKey: XFDGFKUABLZBSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.75
• LOG S: -4.38
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 107.7624 cm^3
• 极化性: 40.99625 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17796685
• LogD (pH = 7.4): 1.5938969
• Log P: 2.378612