9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 692027
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1c(scc1CC(=O)N1CCC2(C(=O)NCCN2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)NCCNC2=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N4O2S/c24-16(12-15-13-26-17(22-15)14-4-2-1-3-5-14)23-10-6-19(7-11-23)18(25)20-8-9-21-19/h1-5,13,21H,6-12H2,(H,20,25)
• InChIKey: QLMOXVAJGWROQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.770553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7761499
• LogD (pH = 7.4): 0.7053308
• Log P: 0.9159141
• 摩尔折射率: 109.9499 cm^3
• 极化性: 39.28573 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.89
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3