9-[(dimethyl-1,3-thiazol-5-yl)methyl]-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 452612
• 分子式: C21H31N5OS
• 平均质量: 401.56874
• 单一同位素质量: 401.22493164
• SMILES: c1(sc(nc1C)C)CN1CCC2(CN(C(=O)CC2)CCCn2cncc2)CC1
• Canonical SMILES: Cc1sc(c(n1)C)CN1CCC2(CC1)CCC(=O)N(C2)CCCn1ccnc1
• InChI: InChI=1S/C21H31N5OS/c1-17-19(28-18(2)23-17)14-24-11-6-21(7-12-24)5-4-20(27)26(15-21)10-3-9-25-13-8-22-16-25/h8,13,16H,3-7,9-12,14-15H2,1-2H3
• InChIKey: MHIMVMCHLOYCID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(dimethyl-1,3-thiazol-5-yl)methyl]-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(dimethyl-1,3-thiazol-5-yl)methyl]-2-[3-(imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8493283
• LogD (pH = 7.4): -0.7344708
• Log P: 0.8117397
• 摩尔折射率: 112.5934 cm^3
• 极化性: 43.25436 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.31
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6