1-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(4-fluorophenoxy)piperidine

• ChemBase编号: 723195
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: [C@@]12(C(=O)N3CCC(CC3)Oc3ccc(F)cc3)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)N1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O2/c1-22-11-14-10-21-12-19(14,13-22)18(24)23-8-6-17(7-9-23)25-16-4-2-15(20)3-5-16/h2-5,14,17,21H,6-13H2,1H3/t14-,19-/m1/s1
• InChIKey: HZUANAVCNRQODP-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(4-fluorophenoxy)piperidine
• IUPAC传统名: 1-[(3aR,6aR)-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(4-fluorophenoxy)piperidine
• 别名: (3aR*,6aR*)-3a-{[4-(4-fluorophenoxy)piperidin-1-yl]carbonyl}-2-methyloctahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.060259
• LogD (pH = 7.4): -3.040359
• Log P: 0.49931133
• 摩尔折射率: 94.1792 cm^3
• 极化性: 36.689713 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.56
• LOG S: -3.92
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3