3-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-9-methyl-9H-carbazole

• ChemBase编号: 659982
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: N1(C(=O)c2cc3c(n(c4c3cccc4)C)cc2)C[C@H]2[C@@H](C1)NCC2
• Canonical SMILES: O=C(c1ccc2c(c1)c1ccccc1n2C)N1C[C@@H]2[C@H](C1)CCN2
• InChI: InChI=1S/C20H21N3O/c1-22-18-5-3-2-4-15(18)16-10-13(6-7-19(16)22)20(24)23-11-14-8-9-21-17(14)12-23/h2-7,10,14,17,21H,8-9,11-12H2,1H3/t14-,17+/m0/s1
• InChIKey: KTYPMGQCAIOGBA-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-9-methyl-9H-carbazole
• IUPAC传统名: 3-[(3aS,6aS)-hexahydro-1H-pyrrolo[3,4-b]pyrrole-5-carbonyl]-9-methylcarbazole
• 别名: 3-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-ylcarbonyl]-9-methyl-9H-carbazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0327245
• LogD (pH = 7.4): -0.6747126
• Log P: 2.2021432
• 摩尔折射率: 95.2165 cm^3
• 极化性: 38.82826 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.91
• LOG S: -4.27
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 1