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

• ChemBase编号: 544582
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1cc2n(ccc2cc1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C22H29N3O3/c1-23-7-4-17-3-2-16(10-20(17)23)11-24-12-18-13-25(19-5-8-28-9-6-19)15-22(18,14-24)21(26)27/h2-4,7,10,18-19H,5-6,8-9,11-15H2,1H3,(H,26,27)/t18-,22-/m0/s1
• InChIKey: IMSXCFCBXVXZRD-AVRDEDQJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7040057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7516904
• LogD (pH = 7.4): -1.986342
• Log P: -1.2867516
• 摩尔折射率: 108.729 cm^3
• 极化性: 43.297337 Å^3
• 极化表面积: 57.94 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: 3.85
• LOG S: -7.35
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 4