(3aR,6aR)-2-methyl-5-[3-(pyridin-4-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 570493
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCc1ccncc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCc1ccncc1)C(=O)O
• InChI: InChI=1S/C16H21N3O3/c1-18-8-13-9-19(11-16(13,10-18)15(21)22)14(20)3-2-12-4-6-17-7-5-12/h4-7,13H,2-3,8-11H2,1H3,(H,21,22)/t13-,16-/m1/s1
• InChIKey: WUTVHYWOUKXTPN-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methyl-5-[3-(pyridin-4-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-methyl-5-[3-(pyridin-4-yl)propanoyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-methyl-5-[3-(4-pyridinyl)propanoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1206968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1126277
• LogD (pH = 7.4): -2.9999735
• Log P: -3.0003717
• 摩尔折射率: 81.0949 cm^3
• 极化性: 31.50176 Å^3
• 极化表面积: 73.74 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: 0.33
• LOG S: -1.7
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4