N-(2-{[(1S,3R)-3-(thiophene-2-sulfonamido)cyclopentyl]formamido}ethyl)acetamide

• ChemBase编号: 661815
• 分子式: C14H21N3O4S2
• 平均质量: 359.46424
• 单一同位素质量: 359.09734817
• SMILES: S(=O)(=O)(c1sccc1)N[C@H]1C[C@@H](C(=O)NCCNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCCNC(=O)[C@H]1CC[C@H](C1)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H21N3O4S2/c1-10(18)15-6-7-16-14(19)11-4-5-12(9-11)17-23(20,21)13-3-2-8-22-13/h2-3,8,11-12,17H,4-7,9H2,1H3,(H,15,18)(H,16,19)/t11-,12+/m0/s1
• InChIKey: AMBSPLSWDANHGA-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(1S,3R)-3-(thiophene-2-sulfonamido)cyclopentyl]formamido}ethyl)acetamide
• IUPAC传统名: N-(2-{[(1S,3R)-3-(thiophene-2-sulfonamido)cyclopentyl]formamido}ethyl)acetamide
• 别名: (1S*,3R*)-N-[2-(acetylamino)ethyl]-3-[(2-thienylsulfonyl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 8.789234
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.23476456
• LogD (pH = 7.4): -0.24992174
• Log P: -0.2345668
• 摩尔折射率: 86.1439 cm^3
• 极化性: 34.53447 Å^3
• 极化表面积: 104.37 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: 4
• 质子供体: 3
• Log P: -0.97
• LOG S: -2.3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 6