N-cyclohexyl-2-[(3R,4S)-3-acetamido-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]acetamide

• ChemBase编号: 823134
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: [C@@H]1(c2oc(cc2)C)[C@@H](NC(=O)C)CN(C1)CC(=O)NC1CCCCC1
• Canonical SMILES: O=C(CN1C[C@@H]([C@H](C1)NC(=O)C)c1ccc(o1)C)NC1CCCCC1
• InChI: InChI=1S/C19H29N3O3/c1-13-8-9-18(25-13)16-10-22(11-17(16)20-14(2)23)12-19(24)21-15-6-4-3-5-7-15/h8-9,15-17H,3-7,10-12H2,1-2H3,(H,20,23)(H,21,24)/t16-,17-/m0/s1
• InChIKey: MBMIADRJZOCYRG-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[(3R,4S)-3-acetamido-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]acetamide
• IUPAC传统名: N-cyclohexyl-2-[(3R,4S)-3-acetamido-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]acetamide
• 别名: 2-[(3R*,4S*)-3-(acetylamino)-4-(5-methyl-2-furyl)-1-pyrrolidinyl]-N-cyclohexylacetamide

理论计算性质

JChem

• Acid pKa: 14.9759655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.33845502
• LogD (pH = 7.4): 0.76239854
• Log P: 0.8323286
• 摩尔折射率: 95.6112 cm^3
• 极化性: 37.239887 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.82
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5