(1R,3S)-3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}cyclopentan-1-amine

• ChemBase编号: 416606
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: n1c(csc1C)CN1CCN(C(=O)[C@@H]2C[C@H](N)CC2)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C15H24N4OS/c1-11-17-14(10-21-11)9-18-4-6-19(7-5-18)15(20)12-2-3-13(16)8-12/h10,12-13H,2-9,16H2,1H3/t12-,13+/m0/s1
• InChIKey: PYTPLTQKNPULLY-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}cyclopentan-1-amine
• IUPAC传统名: (1R,3S)-3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}cyclopentan-1-amine
• 别名: (1R*,3S*)-3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}carbonyl)cyclopentanamine

理论计算性质

JChem

• 摩尔折射率: 83.9771 cm^3
• 极化性: 32.9328 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2210228
• LogD (pH = 7.4): -2.5965865
• Log P: 0.02731913

Provided by Chembridge

• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.62