7-(cyclopropylmethyl)-2-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 326772
• 分子式: C18H25N3O2S2
• 平均质量: 379.54
• 单一同位素质量: 379.13881906
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CSc2nc(cs2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CSc1scc(n1)C
• InChI: InChI=1S/C18H25N3O2S2/c1-13-10-24-17(19-13)25-11-15(22)21-8-6-18(12-21)5-2-7-20(16(18)23)9-14-3-4-14/h10,14H,2-9,11-12H2,1H3
• InChIKey: CHXQCHIMRJXBPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 18.750544
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6153798
• LogD (pH = 7.4): 1.6154206
• Log P: 1.6154212
• 摩尔折射率: 100.4928 cm^3
• 极化性: 38.994957 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: 2.86
• LOG S: -4.41
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5