7-(cyclopropylmethyl)-2-{2-[4-(methylsulfanyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 664395
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)Cc2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C21H28N2O2S/c1-26-18-7-5-16(6-8-18)13-19(24)23-12-10-21(15-23)9-2-11-22(20(21)25)14-17-3-4-17/h5-8,17H,2-4,9-15H2,1H3
• InChIKey: ZMZISCWEATXZNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{2-[4-(methylsulfanyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{2-[4-(methylsulfanyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-{[4-(methylthio)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6121058
• LogD (pH = 7.4): 2.612107
• Log P: 2.612107
• 摩尔折射率: 106.295 cm^3
• 极化性: 41.22123 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.38
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5