(3aS,6aS)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(thiophene-3-carbonyl)-octahydropyrrolo[2,3-c]pyrrole

• ChemBase编号: 560412
• 分子式: C19H21FN2O2S
• 平均质量: 360.4456432
• 单一同位素质量: 360.13077714
• SMILES: N1(C(=O)c2cscc2)C[C@H]2N(Cc3c(ccc(c3)OC)F)CC[C@H]2C1
• Canonical SMILES: COc1ccc(c(c1)CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1cscc1)F
• InChI: InChI=1S/C19H21FN2O2S/c1-24-16-2-3-17(20)15(8-16)10-21-6-4-13-9-22(11-18(13)21)19(23)14-5-7-25-12-14/h2-3,5,7-8,12-13,18H,4,6,9-11H2,1H3/t13-,18+/m0/s1
• InChIKey: XGKNORMLZYAONU-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(thiophene-3-carbonyl)-octahydropyrrolo[2,3-c]pyrrole
• IUPAC传统名: (3aS,6aS)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(thiophene-3-carbonyl)-hexahydropyrrolo[2,3-c]pyrrole
• 别名: (3aS,6aS)-1-(2-fluoro-5-methoxybenzyl)-5-(3-thienylcarbonyl)octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0867158
• LogD (pH = 7.4): 2.5425124
• Log P: 2.7338212
• 摩尔折射率: 96.5983 cm^3
• 极化性: 36.58553 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.62
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4