(1S,3R)-3-amino-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]cyclopentane-1-carboxamide

• ChemBase编号: 655631
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)[C@@H]2C[C@H](N)CC2)ccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C15H18N4OS/c1-9-18-19-15(21-9)11-3-2-4-13(8-11)17-14(20)10-5-6-12(16)7-10/h2-4,8,10,12H,5-7,16H2,1H3,(H,17,20)/t10-,12+/m0/s1
• InChIKey: MHCWVQRDZJLHLG-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.734547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7153465
• LogD (pH = 7.4): -1.3110571
• Log P: 1.3091705
• 摩尔折射率: 95.7227 cm^3
• 极化性: 32.32278 Å^3
• 极化表面积: 80.9 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: 2
• Log P: 1.56
• LOG S: -2.74
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3