8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 354787
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1nc(sc1)C)CCC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)Cc2csc(n2)C)CCC1=O)C
• InChI: InChI=1S/C19H31N3OS/c1-15(2)6-10-22-14-19(8-5-18(22)23)7-4-9-21(13-19)11-17-12-24-16(3)20-17/h12,15H,4-11,13-14H2,1-3H3
• InChIKey: YEOZMJKVJGRQRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methylbutyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5640082
• LogD (pH = 7.4): 2.1433954
• Log P: 2.4293408
• 摩尔折射率: 99.1579 cm^3
• 极化性: 38.76003 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.22
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5