(3aS,6aS)-2-(1H-indol-7-ylmethyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 630742
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: [C@@]12([C@H](CN(C1)Cc1c3[nH]ccc3ccc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1cccc2c1[nH]cc2)C(=O)O
• InChI: InChI=1S/C17H21N3O2/c1-19-8-14-9-20(11-17(14,10-19)16(21)22)7-13-4-2-3-12-5-6-18-15(12)13/h2-6,14,18H,7-11H2,1H3,(H,21,22)/t14-,17-/m0/s1
• InChIKey: HTVALFNMZJEFKH-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(1H-indol-7-ylmethyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(1H-indol-7-ylmethyl)-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(1H-indol-7-ylmethyl)-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.947243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.871693
• LogD (pH = 7.4): -2.1146824
• Log P: -1.5044031
• 摩尔折射率: 85.3568 cm^3
• 极化性: 34.21375 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -4.83
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3