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

• ChemBase编号: 499596
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)OC)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: COC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C21H25N3O4/c1-28-21(27)18-13-24(10-9-14-5-3-2-4-6-14)12-17(19(18)25)20(26)23-16-8-7-15(22)11-16/h2-6,12-13,15-16H,7-11,22H2,1H3,(H,23,26)/t15-,16-/m1/s1
• InChIKey: MLCZPPYGZDUHRU-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.153777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5819173
• LogD (pH = 7.4): -0.8876142
• Log P: 1.4286884
• 摩尔折射率: 105.6119 cm^3
• 极化性: 40.65628 Å^3
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -3.13
• 极化表面积: 103.42 Å^2
• 可自由旋转的化学键: 7