(2S)-2-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidine-1-carboxamide

• ChemBase编号: 349701
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)[C@H]1N(C(=O)N)CCC1)CC2
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)N)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H28N6O3/c21-19(29)25-8-1-2-15(25)18(28)24-10-6-20(7-11-24)16-14(22-12-23-16)5-9-26(20)17(27)13-3-4-13/h12-13,15H,1-11H2,(H2,21,29)(H,22,23)/t15-/m0/s1
• InChIKey: SSYSYDQLKAFQEO-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidine-1-carboxamide
• 别名: (2S)-2-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.349606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9545817
• LogD (pH = 7.4): -1.5121224
• Log P: -1.5000281
• 摩尔折射率: 105.4265 cm^3
• 极化性: 40.37783 Å^3
• 极化表面积: 115.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.91
• LOG S: -1.8
• 极化表面积: 115.63 Å^2
• 可自由旋转的化学键: 2