(1S,3R)-N-[(3,4-difluorophenyl)methyl]-3-[2-(1H-imidazol-1-yl)acetamido]cyclopentane-1-carboxamide

• ChemBase编号: 400310
• 分子式: C18H20F2N4O2
• 平均质量: 362.3738064
• 单一同位素质量: 362.15543234
• SMILES: C(=O)([C@@H]1C[C@H](NC(=O)Cn2cncc2)CC1)NCc1cc(c(cc1)F)F
• Canonical SMILES: O=C(Cn1cncc1)N[C@@H]1CC[C@@H](C1)C(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H20F2N4O2/c19-15-4-1-12(7-16(15)20)9-22-18(26)13-2-3-14(8-13)23-17(25)10-24-6-5-21-11-24/h1,4-7,11,13-14H,2-3,8-10H2,(H,22,26)(H,23,25)/t13-,14+/m0/s1
• InChIKey: HDEVDIDHRPGESP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N-[(3,4-difluorophenyl)methyl]-3-[2-(1H-imidazol-1-yl)acetamido]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N-[(3,4-difluorophenyl)methyl]-3-[2-(imidazol-1-yl)acetamido]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N-(3,4-difluorobenzyl)-3-[(1H-imidazol-1-ylacetyl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.855774
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45340705
• LogD (pH = 7.4): 0.9178412
• Log P: 0.9772254
• 摩尔折射率: 91.1304 cm^3
• 极化性: 34.44745 Å^3

Provided by Chembridge

• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.31