8-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-2-cyclopentyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 785403
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)C3CCCC3)CCC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1)N
• InChI: InChI=1S/C20H30N4O2S/c1-2-15-17(27-19(21)22-15)18(26)23-11-5-9-20(12-23)10-8-16(25)24(13-20)14-6-3-4-7-14/h14H,2-13H2,1H3,(H2,21,22)
• InChIKey: HRRVNNIXAULQJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-2-cyclopentyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-2-cyclopentyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-2-cyclopentyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.81022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.14284
• LogD (pH = 7.4): 2.1448278
• Log P: 2.144853
• 摩尔折射率: 106.7357 cm^3
• 极化性: 40.535725 Å^3
• 极化表面积: 79.53 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: 1
• Log P: 1.41
• LOG S: -3.25
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 3