N-[(3S,5S)-5-(diethylcarbamoyl)-1-propylpyrrolidin-3-yl]-6-(methoxymethyl)pyridine-2-carboxamide

• ChemBase编号: 383494
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: [C@@H]1(N(C[C@@H](NC(=O)c2nc(COC)ccc2)C1)CCC)C(=O)N(CC)CC
• Canonical SMILES: CCCN1C[C@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cccc(n1)COC
• InChI: InChI=1S/C20H32N4O3/c1-5-11-24-13-16(12-18(24)20(26)23(6-2)7-3)22-19(25)17-10-8-9-15(21-17)14-27-4/h8-10,16,18H,5-7,11-14H2,1-4H3,(H,22,25)/t16-,18-/m0/s1
• InChIKey: GQZPVTQGROBKPM-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-propylpyrrolidin-3-yl]-6-(methoxymethyl)pyridine-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-propylpyrrolidin-3-yl]-6-(methoxymethyl)pyridine-2-carboxamide
• 别名: N-{(3S,5S)-5-[(diethylamino)carbonyl]-1-propylpyrrolidin-3-yl}-6-(methoxymethyl)pyridine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.557649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7858153
• LogD (pH = 7.4): 0.7853103
• Log P: 1.0631305
• 摩尔折射率: 105.3501 cm^3
• 极化性: 40.754925 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.39
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 9