2-butyl-8-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 677603
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: c1(ncc(s1)CN1CC2(CN(C(=O)CC2)CCCC)CCC1)N(C)C
• Canonical SMILES: CCCCN1CC2(CCCN(C2)Cc2cnc(s2)N(C)C)CCC1=O
• InChI: InChI=1S/C19H32N4OS/c1-4-5-11-23-15-19(9-7-17(23)24)8-6-10-22(14-19)13-16-12-20-18(25-16)21(2)3/h12H,4-11,13-15H2,1-3H3
• InChIKey: JCERYPASHVJRLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-2,8-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): 0.19042495
• LogD (pH = 7.4): 1.9641131
• Log P: 2.8625185
• 摩尔折射率: 104.3768 cm^3
• 极化性: 39.97959 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.56
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6