6-chloro-N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide

• ChemBase编号: 571484
• 分子式: C14H19ClN4O2S2
• 平均质量: 374.90926
• 单一同位素质量: 374.06379555
• SMILES: c1(S(=O)(=O)N[C@@H]2[C@H](NC3CCCC3)CC2)n2c(nc1Cl)scc2
• Canonical SMILES: Clc1nc2n(c1S(=O)(=O)N[C@H]1CC[C@H]1NC1CCCC1)ccs2
• InChI: InChI=1S/C14H19ClN4O2S2/c15-12-13(19-7-8-22-14(19)17-12)23(20,21)18-11-6-5-10(11)16-9-3-1-2-4-9/h7-11,16,18H,1-6H2/t10-,11+/m1/s1
• InChIKey: RBNRMMAFVIXZDY-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
• IUPAC传统名: 6-chloro-N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
• 别名: 6-chloro-N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.645809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.063061
• LogD (pH = 7.4): 0.23546615
• Log P: 1.2825243
• 摩尔折射率: 101.7054 cm^3
• 极化性: 36.00393 Å^3
• 极化表面积: 75.5 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: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.45
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 4