methyl (2S)-2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]formamido}-3-phenylpropanoate

• ChemBase编号: 660735
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(cc(oc1CC)C(=O)N[C@H](C(=O)OC)Cc1ccccc1)CN1CCCC1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cc(c(o1)CC)CN1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O4/c1-3-19-17(15-24-11-7-8-12-24)14-20(28-19)21(25)23-18(22(26)27-2)13-16-9-5-4-6-10-16/h4-6,9-10,14,18H,3,7-8,11-13,15H2,1-2H3,(H,23,25)/t18-/m0/s1
• InChIKey: LECDBLBLTJZHMM-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]formamido}-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]formamido}-3-phenylpropanoate
• 别名: methyl (2S)-2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]amino}-3-phenylpropanoate

理论计算性质

JChem

• Acid pKa: 14.280007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44402894
• LogD (pH = 7.4): 2.2170663
• Log P: 3.0260549
• 摩尔折射率: 108.148 cm^3
• 极化性: 41.372215 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.93
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9