(1S,3R)-N-(6-methoxypyridin-3-yl)-3-[2-(pyridin-4-yl)acetamido]cyclopentane-1-carboxamide

• ChemBase编号: 356863
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(Nc1cnc(cc1)OC)[C@@H]1C[C@H](NC(=O)Cc2ccncc2)CC1
• Canonical SMILES: COc1ccc(cn1)NC(=O)[C@H]1CC[C@H](C1)NC(=O)Cc1ccncc1
• InChI: InChI=1S/C19H22N4O3/c1-26-18-5-4-16(12-21-18)23-19(25)14-2-3-15(11-14)22-17(24)10-13-6-8-20-9-7-13/h4-9,12,14-15H,2-3,10-11H2,1H3,(H,22,24)(H,23,25)/t14-,15+/m0/s1
• InChIKey: ABFHDEMYCNVVQR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N-(6-methoxypyridin-3-yl)-3-[2-(pyridin-4-yl)acetamido]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N-(6-methoxypyridin-3-yl)-3-[2-(pyridin-4-yl)acetamido]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N-(6-methoxy-3-pyridinyl)-3-[(4-pyridinylacetyl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.975727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.92743963
• LogD (pH = 7.4): 1.0392301
• Log P: 1.0409173
• 摩尔折射率: 97.4778 cm^3
• 极化性: 37.073532 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -0.89
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 6