3-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 608017
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1C[C@H]2[C@H](N(CC2)C)C1
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C19H25N3O/c1-12-6-13(2)18-15(7-12)8-16(19(23)20-18)10-22-9-14-4-5-21(3)17(14)11-22/h6-8,14,17H,4-5,9-11H2,1-3H3,(H,20,23)/t14-,17+/m0/s1
• InChIKey: SGXOEVMTALHJDD-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-6,8-dimethyl-1H-quinolin-2-one
• 别名: 6,8-dimethyl-3-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2634355
• LogD (pH = 7.4): 0.15326539
• Log P: 2.4201481
• 摩尔折射率: 96.4907 cm^3
• 极化性: 36.01843 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.28
• LOG S: -3.42
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2