N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 662537
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: n1c(sc2c1cc(C(=O)N[C@H]1C[C@H](N)CC1)cc2)C
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C14H17N3OS/c1-8-16-12-6-9(2-5-13(12)19-8)14(18)17-11-4-3-10(15)7-11/h2,5-6,10-11H,3-4,7,15H2,1H3,(H,17,18)/t10-,11-/m1/s1
• InChIKey: FDGDTVRWNMDINT-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-1,3-benzothiazole-5-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-2-methyl-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.72682
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.919796
• LogD (pH = 7.4): -1.370479
• Log P: 1.0991604
• 摩尔折射率: 75.2411 cm^3
• 极化性: 30.217405 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.85
• LOG S: -1.94
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2