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

• ChemBase编号: 696022
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1nc2c(cc1)cccc2
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H23N3O2/c1-14-7-10-21(26-14)18-12-24(13-20(18)22-15(2)25)11-17-9-8-16-5-3-4-6-19(16)23-17/h3-10,18,20H,11-13H2,1-2H3,(H,22,25)/t18-,20-/m1/s1
• InChIKey: ZFOROTKXFFYDAN-UYAOXDASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.313231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06313609
• LogD (pH = 7.4): 1.7196181
• Log P: 2.1019409
• 摩尔折射率: 99.8052 cm^3
• 极化性: 40.072437 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.58
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4