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

• ChemBase编号: 835584
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2cc3sc(nc3cc2)C)CC1
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C21H25N3O2S/c1-14-22-17-6-5-16(11-18(17)27-14)19(25)24-10-8-21(13-24)7-2-9-23(20(21)26)12-15-3-4-15/h5-6,11,15H,2-4,7-10,12-13H2,1H3
• InChIKey: DHACIZDSFAEGLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(2-methyl-1,3-benzothiazole-6-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(2-methyl-1,3-benzothiazole-6-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(2-methyl-1,3-benzothiazol-6-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): 2.2664602
• LogD (pH = 7.4): 2.2670083
• Log P: 2.2670152
• 摩尔折射率: 104.9961 cm^3
• 极化性: 41.33976 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: 1.59
• LOG S: -3.35
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3