N-[(3S,4R)-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 555724
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C)C(=O)CN(Cc1ccncc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C20H26N4O3/c1-14-4-5-19(27-14)17-11-24(12-18(17)22-15(2)25)20(26)13-23(3)10-16-6-8-21-9-7-16/h4-9,17-18H,10-13H2,1-3H3,(H,22,25)/t17-,18-/m1/s1
• InChIKey: FGHDECUMIYIDSF-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[N-methyl-N-(pyridin-4-ylmethyl)glycyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.104258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.607922
• LogD (pH = 7.4): -0.3454179
• Log P: -0.23646517
• 摩尔折射率: 101.9494 cm^3
• 极化性: 39.294052 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.46
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6