7-(2,2-dimethylpropyl)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 566973
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: C12(C(=O)N(CC(C)(C)C)CCC2)CN(C(=O)CCc2c(ncs2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC(C)(C)C)CCc1scnc1C
• InChI: InChI=1S/C20H31N3O2S/c1-15-16(26-14-21-15)6-7-17(24)22-11-9-20(13-22)8-5-10-23(18(20)25)12-19(2,3)4/h14H,5-13H2,1-4H3
• InChIKey: JQSLKBNWPOMVKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,2-dimethylpropyl)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1924517
• LogD (pH = 7.4): 2.1927836
• Log P: 2.1927876
• 摩尔折射率: 104.0754 cm^3
• 极化性: 40.302555 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.13
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5