(3ar,6ar)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 358432
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(ncc(c1)CNC(=O)[C@@]12[C@@H](CNC1)CNC2)c1c(C)cccc1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C18H23N5O/c1-13-4-2-3-5-16(13)23-10-14(7-22-23)6-21-17(24)18-11-19-8-15(18)9-20-12-18/h2-5,7,10,15,19-20H,6,8-9,11-12H2,1H3,(H,21,24)/t15-,18-
• InChIKey: AWLPXVQYXOYZOK-RZDIXWSQSA-N

名称和登记号

名称

• IUPAC标准名: (3ar,6ar)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3ar,6ar)-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: cis-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.456647
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.643049
• LogD (pH = 7.4): -3.8053792
• Log P: 0.4213872
• 摩尔折射率: 93.8027 cm^3
• 极化性: 36.704556 Å^3
• 极化表面积: 70.98 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: 4
• 质子供体: 3
• Log P: 2.06
• LOG S: -3.34
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 4