(3aS,6aS)-2-methyl-5-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 847209
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: [C@@]12([C@H](CN(C1)Cc1cc(OCCN3CCOCC3)ccc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1cccc(c1)OCCN1CCOCC1)C(=O)O
• InChI: InChI=1S/C21H31N3O4/c1-22-13-18-14-24(16-21(18,15-22)20(25)26)12-17-3-2-4-19(11-17)28-10-7-23-5-8-27-9-6-23/h2-4,11,18H,5-10,12-16H2,1H3,(H,25,26)/t18-,21-/m0/s1
• InChIKey: NXSNXRIKPKWHOB-RXVVDRJESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-methyl-5-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-methyl-5-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-methyl-5-[3-(2-morpholin-4-ylethoxy)benzyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4733195
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -5.1762543
• LogD (pH = 7.4): -2.3955655
• Log P: -1.9567112
• 摩尔折射率: 107.8271 cm^3
• 极化性: 42.228176 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.95
• LOG S: -4.92
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 7