1-{1-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperidin-4-yl}-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 788548
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: [C@@]12(C(=O)N3CCC(N4C(=O)Cc5c4cccc5)CC3)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)N1CCC(CC1)N1C(=O)Cc2c1cccc2
• InChI: InChI=1S/C21H28N4O2/c1-23-12-16-11-22-13-21(16,14-23)20(27)24-8-6-17(7-9-24)25-18-5-3-2-4-15(18)10-19(25)26/h2-5,16-17,22H,6-14H2,1H3/t16-,21-/m1/s1
• InChIKey: PQZNLFFFGSSGSO-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperidin-4-yl}-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 1-{1-[(3aR,6aR)-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperidin-4-yl}-3H-indol-2-one
• 别名: 1-(1-{[(3aR*,6aR*)-2-methylhexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]carbonyl}piperidin-4-yl)-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 13.443434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.0824194
• LogD (pH = 7.4): -4.062519
• Log P: -0.5228489
• 摩尔折射率: 104.1424 cm^3
• 极化性: 40.491524 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.85
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2