(1S,3R)-3-amino-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}cyclopentane-1-carboxamide

• ChemBase编号: 406842
• 分子式: C12H18N4OS
• 平均质量: 266.36252
• 单一同位素质量: 266.12013222
• SMILES: c12=NCCn1c(cs2)CNC(=O)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCc1csc2=NCCn12
• InChI: InChI=1S/C12H18N4OS/c13-9-2-1-8(5-9)11(17)15-6-10-7-18-12-14-3-4-16(10)12/h7-9H,1-6,13H2,(H,15,17)/t8-,9+/m0/s1
• InChIKey: TXAUGVADNFCCMV-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.466366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.144201
• LogD (pH = 7.4): -3.2017488
• Log P: -0.56757444
• 摩尔折射率: 73.6033 cm^3
• 极化性: 28.104105 Å^3
• 极化表面积: 70.72 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: 3
• 质子供体: 2
• Log P: -1.13
• LOG S: -1.49
• 极化表面积: 70.72 Å^2
• 可自由旋转的化学键: 3