(3ar,6ar)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 518954
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)[C@@]12[C@H](CNC2)CNC1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C19H23N5O2/c25-17-7-6-16(14-4-2-1-3-5-14)23-24(17)9-8-22-18(26)19-12-20-10-15(19)11-21-13-19/h1-7,15,20-21H,8-13H2,(H,22,26)/t15-,19-
• InChIKey: QQKGATLTYLROTA-RHDGDCLCSA-N

名称和登记号

名称

• IUPAC标准名: (3ar,6ar)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3ar,6ar)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: cis-N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4566965
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.554702
• LogD (pH = 7.4): -4.717068
• Log P: -0.49029213
• 摩尔折射率: 99.4183 cm^3
• 极化性: 38.02959 Å^3
• 极化表面积: 85.83 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: 0.61
• LOG S: -2.3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 5