8-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 705461
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c12[nH]c3c(c2cccc1C(=O)N1C[C@@H]2[C@H](C1)CCN2C)CCCC3
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1cccc2c1[nH]c1c2CCCC1
• InChI: InChI=1S/C20H25N3O/c1-22-10-9-13-11-23(12-18(13)22)20(24)16-7-4-6-15-14-5-2-3-8-17(14)21-19(15)16/h4,6-7,13,18,21H,2-3,5,8-12H2,1H3/t13-,18+/m0/s1
• InChIKey: CVMSARLQQXEWKN-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-6,7,8,9-tetrahydro-5H-carbazole
• 别名: 8-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

理论计算性质

JChem

• Acid pKa: 15.787194
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.3830544
• LogD (pH = 7.4): 1.3516761
• Log P: 2.5589852
• 摩尔折射率: 96.8005 cm^3
• 极化性: 37.827404 Å^3
• 极化表面积: 39.34 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: 2.06
• LOG S: -3.32
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 1