2-ethyl-9-(2-methyl-1,3-thiazole-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 436514
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)sc(nc1)C
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1cnc(s1)C)c1ccccc1
• InChI: InChI=1S/C22H29N3OS/c1-3-24-15-19(18-7-5-4-6-8-18)13-22(16-24)9-11-25(12-10-22)21(26)20-14-23-17(2)27-20/h4-8,14,19H,3,9-13,15-16H2,1-2H3
• InChIKey: NRMHHEGZUCTVEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(2-methyl-1,3-thiazole-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-ethyl-9-(2-methyl-1,3-thiazole-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-ethyl-9-[(2-methyl-1,3-thiazol-5-yl)carbonyl]-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): -0.5310662
• LogD (pH = 7.4): 0.67352307
• Log P: 2.8775635
• 摩尔折射率: 111.2148 cm^3
• 极化性: 42.55473 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.29
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3