1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-(9-methyl-9H-carbazol-3-yl)ethan-1-one

• ChemBase编号: 564865
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: n1(c2c(c3c1cccc3)cc(CC(=O)N1[C@H]3[C@@H](CC1)CNC3)cc2)C
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)Cc1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C21H23N3O/c1-23-18-5-3-2-4-16(18)17-10-14(6-7-19(17)23)11-21(25)24-9-8-15-12-22-13-20(15)24/h2-7,10,15,20,22H,8-9,11-13H2,1H3/t15-,20+/m0/s1
• InChIKey: WLHLBTZFPGKJJP-MGPUTAFESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-(9-methyl-9H-carbazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(9-methylcarbazol-3-yl)ethanone
• 别名: 3-{2-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-yl]-2-oxoethyl}-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): -1.0517201
• LogD (pH = 7.4): -0.66628164
• Log P: 2.1823087
• 摩尔折射率: 99.2679 cm^3
• 极化性: 40.899406 Å^3
• 极化表面积: 37.27 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: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.15
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 2