2-(dimethyl-1,3-thiazol-2-yl)-7-ethyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 335003
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: c1(nc(c(s1)C)C)N1CC2(C(=O)N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)c1sc(c(n1)C)C
• InChI: InChI=1S/C15H23N3OS/c1-4-17-8-5-6-15(13(17)19)7-9-18(10-15)14-16-11(2)12(3)20-14/h4-10H2,1-3H3
• InChIKey: TUVQGPBQTKYCNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-2-yl)-7-ethyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-2-yl)-7-ethyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-ethyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.505826
• LogD (pH = 7.4): 2.510224
• Log P: 2.5102804
• 摩尔折射率: 82.1776 cm^3
• 极化性: 30.939419 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.89
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2