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

• ChemBase编号: 667873
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(Cc1c(onc1C)C)CC2)C
• Canonical SMILES: O=C1C(CC2(N1C)CCN(CC2)Cc1c(C)noc1C)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-15-19(16(2)26-22-15)14-24-11-9-21(10-12-24)13-18(20(25)23(21)3)17-7-5-4-6-8-17/h4-8,18H,9-14H2,1-3H3
• InChIKey: JZJACAOPUNQUSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3,5-dimethyl-4-isoxazolyl)methyl]-1-methyl-3-phenyl-1,8-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): -0.967504
• LogD (pH = 7.4): 0.8064769
• Log P: 1.6913818
• 摩尔折射率: 102.9606 cm^3
• 极化性: 39.116913 Å^3
• 极化表面积: 49.58 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: 2.09
• LOG S: -3.56
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3