N-{3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-5-(aminomethyl)phenyl}pyridine-2-carboxamide

• ChemBase编号: 379784
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(=O)c2cc(NC(=O)c3ncccc3)cc(c2)CN)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: NCc1cc(NC(=O)c2ccccn2)cc(c1)C(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C20H23N5O2/c21-10-13-7-15(20(27)25-6-4-14-11-22-12-18(14)25)9-16(8-13)24-19(26)17-3-1-2-5-23-17/h1-3,5,7-9,14,18,22H,4,6,10-12,21H2,(H,24,26)/t14-,18+/m0/s1
• InChIKey: WYDCYGSHIRKUDF-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-5-(aminomethyl)phenyl}pyridine-2-carboxamide
• IUPAC传统名: N-{3-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-5-(aminomethyl)phenyl}pyridine-2-carboxamide
• 别名: N-{3-(aminomethyl)-5-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]phenyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.852691
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.7622027
• LogD (pH = 7.4): -3.842426
• Log P: 0.076292045
• 摩尔折射率: 104.3836 cm^3
• 极化性: 39.35997 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.45
• LOG S: -1.94
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 4