(3aR,6aR)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 671653
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)[C@]12CNC[C@@H]2CN(C1)C
• InChI: InChI=1S/C18H25N3O4/c1-21-9-13-8-19-10-18(13,11-21)17(22)20-7-12-5-15-16(6-14(12)23-2)25-4-3-24-15/h5-6,13,19H,3-4,7-11H2,1-2H3,(H,20,22)/t13-,18-/m1/s1
• InChIKey: XKCTZQPMAAZYCU-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.002141
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.0598135
• LogD (pH = 7.4): -4.030871
• Log P: -0.4393435
• 摩尔折射率: 93.1151 cm^3
• 极化性: 36.550243 Å^3
• 极化表面积: 72.06 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: 6
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.26
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 4