6-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl]-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 329709
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: c1(c(=O)[nH]c(cc1)CN1C[C@@H]2[C@H](C1)CNC2)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1C[C@@H]2[C@H](C1)CNC2)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H25N5O2/c29-22(26-9-15-7-16-3-1-2-4-21(16)25-8-15)20-6-5-19(27-23(20)30)14-28-12-17-10-24-11-18(17)13-28/h1-8,17-18,24H,9-14H2,(H,26,29)(H,27,30)/t17-,18+
• InChIKey: NZXSFYUFPMYAMU-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl]-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ylmethyl]-2-oxo-N-(quinolin-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 6-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-ylmethyl]-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.140269
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.5608764
• LogD (pH = 7.4): -3.2157915
• Log P: -0.9705747
• 摩尔折射率: 116.7768 cm^3
• 极化性: 45.52934 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.43
• LOG S: -3.08
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5