9-[(dimethyl-1,3-thiazol-5-yl)methyl]-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 590360
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: c1(sc(nc1C)C)CN1CCC2(CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)Cc2sc(nc2C)C)CCC1=O)C
• InChI: InChI=1S/C19H32N4OS/c1-15-17(25-16(2)20-15)13-22-9-7-19(8-10-22)6-5-18(24)23(14-19)12-11-21(3)4/h5-14H2,1-4H3
• InChIKey: JCKCJXYWGPGKJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(dimethyl-1,3-thiazol-5-yl)methyl]-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(dimethyl-1,3-thiazol-5-yl)methyl]-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-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): -5.119411
• LogD (pH = 7.4): -1.713411
• Log P: 0.86349756
• 摩尔折射率: 103.8066 cm^3
• 极化性: 40.206184 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.1
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5