N-[(3S,5S)-1-(3-ethoxypropanoyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 783881
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cnccc2)C1)C(=O)CCOCC
• Canonical SMILES: CCOCCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cccnc1
• InChI: InChI=1S/C18H26N4O4/c1-3-20-18(25)15-10-14(12-22(15)16(23)7-9-26-4-2)21-17(24)13-6-5-8-19-11-13/h5-6,8,11,14-15H,3-4,7,9-10,12H2,1-2H3,(H,20,25)(H,21,24)/t14-,15-/m0/s1
• InChIKey: AMOHKVWGLZKBBV-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-(3-ethoxypropanoyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-(3-ethoxypropanoyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: N-{(3S,5S)-1-(3-ethoxypropanoyl)-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.89526
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0982707
• LogD (pH = 7.4): -1.093254
• Log P: -1.0931894
• 摩尔折射率: 95.9319 cm^3
• 极化性: 36.81172 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.85
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 8