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

• ChemBase编号: 548739
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C)c1c2c(ncc1)cccc2
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)c1ccnc2c1cccc2
• InChI: InChI=1S/C20H21N3O2/c1-13-7-8-20(25-13)16-11-23(12-18(16)22-14(2)24)19-9-10-21-17-6-4-3-5-15(17)19/h3-10,16,18H,11-12H2,1-2H3,(H,22,24)/t16-,18-/m1/s1
• InChIKey: BELAENOWXRPMTL-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.299435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8715566
• LogD (pH = 7.4): 1.5448991
• Log P: 2.1871161
• 摩尔折射率: 96.2133 cm^3
• 极化性: 37.829617 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.7
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3