methyl (2S,4R)-1-methyl-4-{9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-amido}pyrrolidine-2-carboxylate

• ChemBase编号: 418561
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C19H21N3O4/c1-21-9-12(8-15(21)19(25)26-2)20-18(24)14-10-22-7-6-11-4-3-5-13(16(11)22)17(14)23/h3-5,10,12,15H,6-9H2,1-2H3,(H,20,24)/t12-,15+/m1/s1
• InChIKey: LDDNVFIJFSRSHW-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-{9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-amido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-{9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-amido}pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-{[(6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-5-yl)carbonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.835397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4270282
• LogD (pH = 7.4): 0.62911344
• Log P: 0.6324074
• 摩尔折射率: 96.541 cm^3
• 极化性: 36.48553 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.5
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4