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

• ChemBase编号: 665554
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: C1(=O)C2(CN(Cc3c(ncs3)C)CC2)CCCN1C1CCCCC1
• Canonical SMILES: Cc1ncsc1CN1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C19H29N3OS/c1-15-17(24-14-20-15)12-21-11-9-19(13-21)8-5-10-22(18(19)23)16-6-3-2-4-7-16/h14,16H,2-13H2,1H3
• InChIKey: CCBSGZKALPKOJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-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): -0.7009878
• LogD (pH = 7.4): 0.78781915
• Log P: 2.5884244
• 摩尔折射率: 97.8118 cm^3
• 极化性: 38.03352 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.97
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3