(1S,3R)-N-[3-(furan-2-yl)propyl]-3-[2-(methylsulfanyl)acetamido]cyclopentane-1-carboxamide

• ChemBase编号: 842515
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: C(=O)([C@@H]1C[C@H](NC(=O)CSC)CC1)NCCCc1occc1
• Canonical SMILES: CSCC(=O)N[C@@H]1CC[C@@H](C1)C(=O)NCCCc1ccco1
• InChI: InChI=1S/C16H24N2O3S/c1-22-11-15(19)18-13-7-6-12(10-13)16(20)17-8-2-4-14-5-3-9-21-14/h3,5,9,12-13H,2,4,6-8,10-11H2,1H3,(H,17,20)(H,18,19)/t12-,13+/m0/s1
• InChIKey: OXFHPZHJRQPJPV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N-[3-(furan-2-yl)propyl]-3-[2-(methylsulfanyl)acetamido]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N-[3-(furan-2-yl)propyl]-3-[2-(methylsulfanyl)acetamido]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N-[3-(2-furyl)propyl]-3-{[(methylthio)acetyl]amino}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.971382
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1631842
• LogD (pH = 7.4): 1.1631844
• Log P: 1.1631844
• 摩尔折射率: 87.7283 cm^3
• 极化性: 34.065277 Å^3
• 极化表面积: 71.34 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: 3
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.25
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 8