(2r,4r)-N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide

• ChemBase编号: 381428
• 分子式: C18H21N5O5
• 平均质量: 387.38984
• 单一同位素质量: 387.1542688
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@@H]1C[C@]2(C(=O)NC(=O)N2)C1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)[C@@H]1C[C@]2(C1)NC(=O)NC2=O
• InChI: InChI=1S/C18H21N5O5/c1-3-23-8-12-11(15(23)25)4-9(14(20-12)28-2)7-19-13(24)10-5-18(6-10)16(26)21-17(27)22-18/h4,10H,3,5-8H2,1-2H3,(H,19,24)(H2,21,22,26,27)/t10-,18-
• InChIKey: DUYFBIYBKCIXLV-QHKAPQIGSA-N

名称和登记号

名称

• IUPAC标准名: (2r,4r)-N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide
• IUPAC传统名: (2r,4r)-N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide
• 别名: (2R,4r)-N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.562782
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2414148
• LogD (pH = 7.4): -1.2443168
• Log P: -1.2413756
• 摩尔折射率: 96.7421 cm^3
• 极化性: 36.664917 Å^3
• 极化表面积: 129.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.6
• LOG S: -1.97
• 极化表面积: 129.73 Å^2
• 可自由旋转的化学键: 5