N-[(3S,5S)-1-(3-ethoxypropanoyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 640440
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2nccnc2)C1)C(=O)CCOCC
• Canonical SMILES: CCOCCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1nccnc1
• InChI: InChI=1S/C17H25N5O4/c1-3-19-17(25)14-9-12(11-22(14)15(23)5-8-26-4-2)21-16(24)13-10-18-6-7-20-13/h6-7,10,12,14H,3-5,8-9,11H2,1-2H3,(H,19,25)(H,21,24)/t12-,14-/m0/s1
• InChIKey: KGPMBOSITRTEAZ-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-(3-ethoxypropanoyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-(3-ethoxypropanoyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• 别名: N-{(3S,5S)-1-(3-ethoxypropanoyl)-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}pyrazine-2-carboxamide (non-preferred name)

理论计算性质

Provided by Chembridge

• Log P: -0.95
• LOG S: -2.35
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 93.403 cm^3
• 极化性: 35.966766 Å^3
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.589917
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9250118
• LogD (pH = 7.4): -1.9250118
• Log P: -1.9250115