(1S,3R)-N-[(2-fluorophenyl)methyl]-3-(3-methanesulfonamidopropanamido)cyclopentane-1-carboxamide

• ChemBase编号: 589266
• 分子式: C17H24FN3O4S
• 平均质量: 385.4535632
• 单一同位素质量: 385.14715548
• SMILES: S(=O)(=O)(NCCC(=O)N[C@H]1C[C@@H](C(=O)NCc2c(F)cccc2)CC1)C
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](C1)C(=O)NCc1ccccc1F)CCNS(=O)(=O)C
• InChI: InChI=1S/C17H24FN3O4S/c1-26(24,25)20-9-8-16(22)21-14-7-6-12(10-14)17(23)19-11-13-4-2-3-5-15(13)18/h2-5,12,14,20H,6-11H2,1H3,(H,19,23)(H,21,22)/t12-,14+/m0/s1
• InChIKey: HDRDLDAJDZYJSG-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N-[(2-fluorophenyl)methyl]-3-(3-methanesulfonamidopropanamido)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N-[(2-fluorophenyl)methyl]-3-(3-methanesulfonamidopropanamido)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N-(2-fluorobenzyl)-3-{[N-(methylsulfonyl)-beta-alanyl]amino}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.219447
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.31848994
• LogD (pH = 7.4): -0.31854737
• Log P: -0.31848907
• 摩尔折射率: 94.6675 cm^3
• 极化性: 37.371887 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.65
• LOG S: -2.77
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 7