1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 467505
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(c(n2c(n1)scc2)CN1CCC(=O)NCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C1NCCN(CC1)Cc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C16H21N5O2S/c22-13-3-7-19(8-4-17-13)11-12-14(15(23)20-5-1-2-6-20)18-16-21(12)9-10-24-16/h9-10H,1-8,11H2,(H,17,22)
• InChIKey: HKQHCMFPGNDNMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,4-diazepan-5-one
• 别名: 1-{[6-(pyrrolidin-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.820729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3942248
• LogD (pH = 7.4): -0.35467702
• Log P: -0.2955066
• 摩尔折射率: 103.5073 cm^3
• 极化性: 34.58206 Å^3
• 极化表面积: 69.95 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: 1
• Log P: -0.77
• LOG S: -2.39
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 3