4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-6-ethyl-2-methylquinoline

• ChemBase编号: 836240
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)CC)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C20H25N3O/c1-4-14-5-6-18-16(10-14)17(9-13(2)21-18)20(24)23-11-15-7-8-22(3)19(15)12-23/h5-6,9-10,15,19H,4,7-8,11-12H2,1-3H3/t15-,19+/m0/s1
• InChIKey: PAWHLMVFZZPINS-HNAYVOBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4412097
• LogD (pH = 7.4): 1.3012906
• Log P: 2.4908903
• 摩尔折射率: 96.3553 cm^3
• 极化性: 38.135494 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.27
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2