(3aS,6aS)-2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 786380
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: [C@@]12([C@H](CN(C1)Cc1[nH]c3c(c1C)cc(cc3)F)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1[nH]c2c(c1C)cc(cc2)F)C(=O)O
• InChI: InChI=1S/C18H22FN3O2/c1-11-14-5-13(19)3-4-15(14)20-16(11)8-22-7-12-6-21(2)9-18(12,10-22)17(23)24/h3-5,12,20H,6-10H2,1-2H3,(H,23,24)/t12-,18-/m0/s1
• InChIKey: MDIGREACSDNMIE-SGTLLEGYSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.679786
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9937212
• LogD (pH = 7.4): -1.3114116
• Log P: -0.92081726
• 摩尔折射率: 90.4919 cm^3
• 极化性: 35.622734 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -5.57
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3