2-ethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 639698
• 分子式: C22H31N3S
• 平均质量: 369.56664
• 单一同位素质量: 369.22386901
• SMILES: n1c(csc1C)CN1CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)Cc1csc(n1)C)c1ccccc1
• InChI: InChI=1S/C22H31N3S/c1-3-24-14-20(19-7-5-4-6-8-19)13-22(17-24)9-11-25(12-10-22)15-21-16-26-18(2)23-21/h4-8,16,20H,3,9-15,17H2,1-2H3
• InChIKey: LXQPKPUJVLKAQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-ethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-ethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8244307
• LogD (pH = 7.4): 0.7389139
• Log P: 3.4700003
• 摩尔折射率: 110.5794 cm^3
• 极化性: 43.08681 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4