(3aR,6aR)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2-methoxyacetyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 326025
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: [C@@]12(CN(C(=O)COC)C[C@H]1CNC2)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H25N5O3/c1-25-8-15(23)22-7-11-5-18-9-17(11,10-22)16(24)19-6-14-12-3-2-4-13(12)20-21-14/h11,18H,2-10H2,1H3,(H,19,24)(H,20,21)/t11-,17-/m1/s1
• InChIKey: SJPDFTQMGLIUGN-PIGZYNQJSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2-methoxyacetyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2-methoxyacetyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-(methoxyacetyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7955265
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.8180985
• LogD (pH = 7.4): -4.4127793
• Log P: -1.5845969
• 摩尔折射率: 92.497 cm^3
• 极化性: 35.27468 Å^3
• 极化表面积: 99.35 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: 0.77
• LOG S: -2.39
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5