1-[(3aS,6aS)-1-[(4-chloro-3-fluorophenyl)methyl]-octahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-4-methylpiperazine

• ChemBase编号: 790185
• 分子式: C19H26ClFN4O
• 平均质量: 380.8873432
• 单一同位素质量: 380.17791737
• SMILES: N1(C(=O)N2CCN(CC2)C)C[C@H]2N(Cc3cc(c(cc3)Cl)F)CC[C@H]2C1
• Canonical SMILES: CN1CCN(CC1)C(=O)N1C[C@H]2[C@@H](C1)N(CC2)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C19H26ClFN4O/c1-22-6-8-23(9-7-22)19(26)25-12-15-4-5-24(18(15)13-25)11-14-2-3-16(20)17(21)10-14/h2-3,10,15,18H,4-9,11-13H2,1H3/t15-,18+/m0/s1
• InChIKey: ZBWGHFKVCYGRKP-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-1-[(4-chloro-3-fluorophenyl)methyl]-octahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-4-methylpiperazine
• IUPAC传统名: 1-[(3aS,6aS)-1-[(4-chloro-3-fluorophenyl)methyl]-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-4-methylpiperazine
• 别名: (3aS,6aS)-1-(4-chloro-3-fluorobenzyl)-5-[(4-methylpiperazin-1-yl)carbonyl]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): -1.0948517
• LogD (pH = 7.4): 1.5587703
• Log P: 1.8218467
• 摩尔折射率: 101.6838 cm^3
• 极化性: 39.059715 Å^3
• 极化表面积: 30.03 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: 0
• Log P: 2.32
• LOG S: -3.96
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 2