4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 843955
• 分子式: C17H29N5OS
• 平均质量: 351.51006
• 单一同位素质量: 351.20928157
• SMILES: c1(ncc(s1)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C)N(C)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C17H29N5OS/c1-19(2)16-18-11-14(24-16)12-22-10-9-21(4)17(13-22)6-5-15(23)20(3)8-7-17/h11H,5-10,12-13H2,1-4H3
• InChIKey: NSTPVXHKWYYBGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0080702
• LogD (pH = 7.4): -0.25430074
• Log P: 0.86132556
• 摩尔折射率: 99.156 cm^3
• 极化性: 37.831223 Å^3
• 极化表面积: 42.92 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: 4
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.73
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 3