(2S,4S)-N-ethyl-4-[2-methyl-5-(propan-2-yl)furan-3-amido]-1-(pent-2-yn-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 351789
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(cc(oc1C)C(C)C)C(=O)N[C@H]1C[C@H](N(C1)CC#CCC)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC#CCC)NC(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C21H31N3O3/c1-6-8-9-10-24-13-16(11-18(24)21(26)22-7-2)23-20(25)17-12-19(14(3)4)27-15(17)5/h12,14,16,18H,6-7,10-11,13H2,1-5H3,(H,22,26)(H,23,25)/t16-,18-/m0/s1
• InChIKey: LXKQEHVYEPKIOW-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-methyl-5-(propan-2-yl)furan-3-amido]-1-(pent-2-yn-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(5-isopropyl-2-methylfuran-3-amido)-1-(pent-2-yn-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(5-isopropyl-2-methyl-3-furoyl)amino]-1-pent-2-yn-1-yl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.483507
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8554525
• LogD (pH = 7.4): 2.3997443
• Log P: 2.4138348
• 摩尔折射率: 107.4066 cm^3
• 极化性: 40.262077 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.28
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 8