1-(furan-2-yl)-2-[(3S,4S)-3-hydroxy-4-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrrolidin-1-yl]ethane-1,2-dione

• ChemBase编号: 344985
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: N1(C(=O)C(=O)c2occc2)C[C@H](N2CCc3n(c(nn3)C)CC2)[C@H](C1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCn2c(CC1)nnc2C)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C17H21N5O4/c1-11-18-19-15-4-5-20(6-7-22(11)15)12-9-21(10-13(12)23)17(25)16(24)14-3-2-8-26-14/h2-3,8,12-13,23H,4-7,9-10H2,1H3/t12-,13-/m0/s1
• InChIKey: LKSYVOHRQJPCCJ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-yl)-2-[(3S,4S)-3-hydroxy-4-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrrolidin-1-yl]ethane-1,2-dione
• IUPAC传统名: 1-(furan-2-yl)-2-[(3S,4S)-3-hydroxy-4-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrrolidin-1-yl]ethane-1,2-dione
• 别名: 1-(2-furyl)-2-[(3S*,4S*)-3-hydroxy-4-(3-methyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-1-pyrrolidinyl]-2-oxoethanone

理论计算性质

JChem

• Acid pKa: 14.164871
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5429184
• LogD (pH = 7.4): -1.4666119
• Log P: -1.4013581
• 摩尔折射率: 93.1234 cm^3
• 极化性: 34.826973 Å^3
• 极化表面积: 104.7 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: 7
• 质子供体: 1
• Log P: -2.69
• LOG S: -0.83
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 3