1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-{[(4-fluorophenyl)methyl](methyl)amino}ethan-1-one

• ChemBase编号: 378726
• 分子式: C17H24FN3O
• 平均质量: 305.3903632
• 单一同位素质量: 305.19034062
• SMILES: N1(C(=O)CN(Cc2ccc(F)cc2)C)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN(CC(=O)N1C[C@@H]2[C@H](C1)CCN2C)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H24FN3O/c1-19(9-13-3-5-15(18)6-4-13)12-17(22)21-10-14-7-8-20(2)16(14)11-21/h3-6,14,16H,7-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: DJBUOPZRUSIZSV-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-{[(4-fluorophenyl)methyl](methyl)amino}ethan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2-{[(4-fluorophenyl)methyl](methyl)amino}ethanone
• 别名: (4-fluorobenzyl)methyl{2-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-2-oxoethyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0782743
• LogD (pH = 7.4): -0.17390491
• Log P: 1.1483744
• 摩尔折射率: 85.7878 cm^3
• 极化性: 33.04007 Å^3
• 极化表面积: 26.79 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: 1.85
• LOG S: -3.01
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4