[3-(3-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}phenoxy)propyl]dimethylamine

• ChemBase编号: 474334
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(C[C@H]2[C@@H](C1)CN(C2)C)Cc1cc(OCCCN(C)C)ccc1
• Canonical SMILES: CN(CCCOc1cccc(c1)CN1C[C@@H]2[C@H](C1)CN(C2)C)C
• InChI: InChI=1S/C19H31N3O/c1-20(2)8-5-9-23-19-7-4-6-16(10-19)11-22-14-17-12-21(3)13-18(17)15-22/h4,6-7,10,17-18H,5,8-9,11-15H2,1-3H3/t17-,18+
• InChIKey: SZFDTVMDIWZBFN-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}phenoxy)propyl]dimethylamine
• IUPAC传统名: [3-(3-{[(3aR,6aS)-5-methyl-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}phenoxy)propyl]dimethylamine
• 别名: N,N-dimethyl-3-(3-{[(3aR*,6aS*)-5-methylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]methyl}phenoxy)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -7.1765866
• LogD (pH = 7.4): -3.2661552
• Log P: 1.4083985
• 摩尔折射率: 97.5579 cm^3
• 极化性: 38.09303 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.83
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7