(3aS,6aS)-2-(dimethylcarbamoyl)-5-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 548398
• 分子式: C15H25N7O3
• 平均质量: 351.4041
• 单一同位素质量: 351.2018877
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)CCCn1nnnc1C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCCn1nnnc1C)C(=O)O)N(C)C
• InChI: InChI=1S/C15H25N7O3/c1-11-16-17-18-22(11)6-4-5-20-7-12-8-21(14(25)19(2)3)10-15(12,9-20)13(23)24/h12H,4-10H2,1-3H3,(H,23,24)/t12-,15-/m0/s1
• InChIKey: UAVQMDSMHLDLRA-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-[3-(5-methyl-1H-tetrazol-1-yl)propyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0201488
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.5798984
• LogD (pH = 7.4): -4.5808206
• Log P: -4.5791416
• 摩尔折射率: 103.2707 cm^3
• 极化性: 34.092766 Å^3
• 极化表面积: 107.69 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: 7
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.65
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 5