methyl 5-{[(1R,3R)-3-aminocyclopentyl]carbamoyl}-1-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 858484
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)OC)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: COC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C18H21N3O5/c1-25-18(24)15-10-21(8-13-3-2-6-26-13)9-14(16(15)22)17(23)20-12-5-4-11(19)7-12/h2-3,6,9-12H,4-5,7-8,19H2,1H3,(H,20,23)/t11-,12-/m1/s1
• InChIKey: RJMICWMXCQAWCQ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(1R,3R)-3-aminocyclopentyl]carbamoyl}-1-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl 5-{[(1R,3R)-3-aminocyclopentyl]carbamoyl}-1-(furan-2-ylmethyl)-4-oxopyridine-3-carboxylate
• 别名: methyl 5-({[(1R*,3R*)-3-aminocyclopentyl]amino}carbonyl)-1-(2-furylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 14.645977
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8103318
• LogD (pH = 7.4): -2.116028
• Log P: 0.2002739
• 摩尔折射率: 93.2478 cm^3
• 极化性: 35.81814 Å^3
• 极化表面积: 114.87 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: 6
• 质子供体: 2
• Log P: -1.25
• LOG S: -2.06
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 6