2-({3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]-6-methoxyquinolin-2-yl}sulfanyl)acetic acid

• ChemBase编号: 511856
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1(Cc2c(nc3c(c2)cc(cc3)OC)SCC(=O)O)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)SCC(=O)O)CN1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C19H23N3O3S/c1-25-15-2-3-16-13(7-15)6-14(19(21-16)26-11-18(23)24)10-22-5-4-12-8-20-9-17(12)22/h2-3,6-7,12,17,20H,4-5,8-11H2,1H3,(H,23,24)/t12-,17+/m0/s1
• InChIKey: ORDHTQKWYFLENU-YVEFUNNKSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]-6-methoxyquinolin-2-yl}sulfanyl)acetic acid
• IUPAC传统名: ({3-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylmethyl]-6-methoxyquinolin-2-yl}sulfanyl)acetic acid
• 别名: ({3-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylmethyl]-6-methoxyquinolin-2-yl}thio)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4234045
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0870485
• LogD (pH = 7.4): -0.5904037
• Log P: -0.58191884
• 摩尔折射率: 102.2656 cm^3
• 极化性: 41.193317 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.5
• LOG S: -5.27
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6