N-[(3S,4R)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 581103
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)c2c(nc3c(c2)CCC3)OC)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C21H25N3O4/c1-12-7-8-19(28-12)16-10-24(11-18(16)22-13(2)25)21(26)15-9-14-5-4-6-17(14)23-20(15)27-3/h7-9,16,18H,4-6,10-11H2,1-3H3,(H,22,25)/t16-,18-/m1/s1
• InChIKey: BDZRIPUJXSCACM-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-4-(5-methyl-2-furyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.884602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3195939
• LogD (pH = 7.4): 1.3201187
• Log P: 1.3201255
• 摩尔折射率: 103.8124 cm^3
• 极化性: 39.23069 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.75
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4