5-tert-butyl-4-{[(3S,4R)-3-[(dimethylcarbamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 499859
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)Cc1cc(oc1C(C)(C)C)C(=O)N)C
• InChI: InChI=1S/C20H34N4O3/c1-12(2)14-10-24(11-15(14)22-19(26)23(6)7)9-13-8-16(18(21)25)27-17(13)20(3,4)5/h8,12,14-15H,9-11H2,1-7H3,(H2,21,25)(H,22,26)/t14-,15+/m0/s1
• InChIKey: JCPBXJJHHNNLCX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-{[(3S,4R)-3-[(dimethylcarbamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-{[(3S,4R)-3-[(dimethylcarbamoyl)amino]-4-isopropylpyrrolidin-1-yl]methyl}furan-2-carboxamide
• 别名: 5-tert-butyl-4-[((3S*,4R*)-3-{[(dimethylamino)carbonyl]amino}-4-isopropyl-1-pyrrolidinyl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.704058
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9378347
• LogD (pH = 7.4): 0.8317403
• Log P: 1.5853695
• 摩尔折射率: 106.6097 cm^3
• 极化性: 40.735012 Å^3
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.85
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 6