(3aR,6aR)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 473786
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H25N3O3/c1-21-10-14-9-19-11-18(14,12-21)17(22)20-8-13-3-4-15-16(7-13)24-6-2-5-23-15/h3-4,7,14,19H,2,5-6,8-12H2,1H3,(H,20,22)/t14-,18-/m1/s1
• InChIKey: OOHQMFYMYSMHAN-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.219099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.869916
• LogD (pH = 7.4): -3.837679
• Log P: -0.22171251
• 摩尔折射率: 91.5173 cm^3
• 极化性: 35.857018 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.13
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 3