(1S,3R)-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propanamido]-N-[2-(thiophen-2-yl)ethyl]cyclopentane-1-carboxamide

• ChemBase编号: 575842
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: n1nn(cn1)CCC(=O)N[C@H]1C[C@@H](C(=O)NCCc2sccc2)CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](C1)C(=O)NCCc1cccs1)CCn1cnnn1
• InChI: InChI=1S/C16H22N6O2S/c23-15(6-8-22-11-18-20-21-22)19-13-4-3-12(10-13)16(24)17-7-5-14-2-1-9-25-14/h1-2,9,11-13H,3-8,10H2,(H,17,24)(H,19,23)/t12-,13+/m0/s1
• InChIKey: PVZQZZYCPCVJAS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propanamido]-N-[2-(thiophen-2-yl)ethyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-[3-(1,2,3,4-tetrazol-1-yl)propanamido]-N-[2-(thiophen-2-yl)ethyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-{[3-(1H-tetrazol-1-yl)propanoyl]amino}-N-[2-(2-thienyl)ethyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.912714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40463647
• LogD (pH = 7.4): 0.4046367
• Log P: 0.40463674
• 摩尔折射率: 106.7774 cm^3
• 极化性: 35.685825 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.91
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 8