7-(cyclopropylmethyl)-2-(4-methyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 489637
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CC4)CCC3)CC2)c(ncs1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1scnc1C)CC1CC1
• InChI: InChI=1S/C17H23N3O2S/c1-12-14(23-11-18-12)15(21)20-8-6-17(10-20)5-2-7-19(16(17)22)9-13-3-4-13/h11,13H,2-10H2,1H3
• InChIKey: OUHBGILLBYONSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(4-methyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(4-methyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-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): 0.92631155
• LogD (pH = 7.4): 0.92632675
• Log P: 0.92632693
• 摩尔折射率: 89.0687 cm^3
• 极化性: 33.889366 Å^3
• 极化表面积: 53.51 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: 0.81
• LOG S: -2.91
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3