6-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 748910
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2cnc(cc2)N)C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1ccc(nc1)N
• InChI: InChI=1S/C18H27N5O4/c1-4-22(5-2)18(26)14-8-13(10-23(14)16(24)11-27-3)21-17(25)12-6-7-15(19)20-9-12/h6-7,9,13-14H,4-5,8,10-11H2,1-3H3,(H2,19,20)(H,21,25)/t13-,14-/m0/s1
• InChIKey: QAFNDEUOEVCLGT-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 6-amino-N-[(3S,5S)-5-[(diethylamino)carbonyl]-1-(methoxyacetyl)pyrrolidin-3-yl]nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.748161
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5294703
• LogD (pH = 7.4): -1.3440092
• Log P: -1.3409945
• 摩尔折射率: 101.1431 cm^3
• 极化性: 37.97102 Å^3
• 极化表面积: 117.86 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: -0.12
• LOG S: -3.16
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 7