1-[(3aR,6aR)-3a-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 669804
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: [C@]12(C(=O)N3CC4(OCC3)CCCC4)CN(C(=O)COC)C[C@H]1CNC2
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C18H29N3O4/c1-24-10-15(22)21-9-14-8-19-11-18(14,13-21)16(23)20-6-7-25-17(12-20)4-2-3-5-17/h14,19H,2-13H2,1H3/t14-,18-/m1/s1
• InChIKey: WFLYCNDZWQADIP-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,6aR)-3a-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(3aR,6aR)-3a-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methoxyethanone
• 别名: 9-{[(3aR*,6aR*)-2-(methoxyacetyl)hexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]carbonyl}-6-oxa-9-azaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 19.823528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.416242
• LogD (pH = 7.4): -4.010846
• Log P: -1.182859
• 摩尔折射率: 92.0805 cm^3
• 极化性: 36.350563 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 2.81
• LOG S: -4.16
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3