2-{4-[(3aR,6aR)-2-cyclopropanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl}-N,N-dimethylacetamide

• ChemBase编号: 821197
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: [C@]12(C(=O)N3CCN(CC(=O)N(C)C)CC3)CN(C(=O)C3CC3)C[C@H]1CNC2
• Canonical SMILES: CN(C(=O)CN1CCN(CC1)C(=O)[C@]12CNC[C@@H]2CN(C1)C(=O)C1CC1)C
• InChI: InChI=1S/C19H31N5O3/c1-21(2)16(25)11-22-5-7-23(8-6-22)18(27)19-12-20-9-15(19)10-24(13-19)17(26)14-3-4-14/h14-15,20H,3-13H2,1-2H3/t15-,19-/m1/s1
• InChIKey: NYOLMZVRQDSGNM-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3aR,6aR)-2-cyclopropanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[(3aR,6aR)-2-cyclopropanecarbonyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl}-N,N-dimethylacetamide
• 别名: 2-(4-{[(3aR*,6aR*)-2-(cyclopropylcarbonyl)hexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]carbonyl}piperazin-1-yl)-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.9465337
• LogD (pH = 7.4): -5.1592646
• Log P: -2.3233988
• 摩尔折射率: 101.3993 cm^3
• 极化性: 39.52961 Å^3
• 极化表面积: 76.2 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: 1
• Log P: 1.67
• LOG S: -3.38
• 极化表面积: 76.2 Å^2
• 可自由旋转的化学键: 4