2-butyl-8-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 517520
• 分子式: C20H33N3OS
• 平均质量: 363.56052
• 单一同位素质量: 363.23443369
• SMILES: c1(sc(nc1CC)C)CN1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)Cc2sc(nc2CC)C)CCC1=O
• InChI: InChI=1S/C20H33N3OS/c1-4-6-12-23-15-20(10-8-19(23)24)9-7-11-22(14-20)13-18-17(5-2)21-16(3)25-18/h4-15H2,1-3H3
• InChIKey: OEMVTSVCILZOTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[(4-ethyl-2-methyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.06180891
• LogD (pH = 7.4): 1.6138053
• Log P: 3.0251954
• 摩尔折射率: 104.134 cm^3
• 极化性: 40.518574 Å^3
• 极化表面积: 36.44 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: 3.55
• LOG S: -4.88
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6