1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one

• ChemBase编号: 497944
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: N1(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C17H21ClN2O3/c1-19-3-2-11-9-20(10-14(11)19)17(21)7-12-6-15-16(8-13(12)18)23-5-4-22-15/h6,8,11,14H,2-5,7,9-10H2,1H3/t11-,14+/m0/s1
• InChIKey: CZVXYXRKHKPPKK-SMDDNHRTSA-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-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
• 别名: (3aS,6aS)-5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1-methyloctahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6376686
• LogD (pH = 7.4): 0.085408315
• Log P: 1.3412179
• 摩尔折射率: 88.0139 cm^3
• 极化性: 34.386864 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.39
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2