methyl (2S,4R)-4-(dimethylamino)-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 787592
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1(C(=O)N2[C@@H](C[C@H](C2)N(C)C)C(=O)OC)cc(oc1C)C(C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(oc1C)C(C)C)N(C)C
• InChI: InChI=1S/C17H26N2O4/c1-10(2)15-8-13(11(3)23-15)16(20)19-9-12(18(4)5)7-14(19)17(21)22-6/h8,10,12,14H,7,9H2,1-6H3/t12-,14+/m1/s1
• InChIKey: DXEAOZPMTYOJNZ-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-(5-isopropyl-2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-(5-isopropyl-2-methyl-3-furoyl)pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0871955
• LogD (pH = 7.4): 0.6860623
• Log P: 1.5007817
• 摩尔折射率: 87.9229 cm^3
• 极化性: 33.57614 Å^3
• 极化表面积: 62.99 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: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.65
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5