(3S,5S)-5-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-methylpyrrolidin-3-amine

• ChemBase编号: 534509
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)[C@H]1N(C[C@H](C1)N)C)CC2
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)C
• InChI: InChI=1S/C20H30N6O2/c1-24-11-14(21)10-16(24)19(28)25-8-5-20(6-9-25)17-15(22-12-23-17)4-7-26(20)18(27)13-2-3-13/h12-14,16H,2-11,21H2,1H3,(H,22,23)/t14-,16-/m0/s1
• InChIKey: GFIVAMQMXXKBKE-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-methylpyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-5-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-methylpyrrolidin-3-amine
• 别名: (3S,5S)-5-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-1-methylpyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 12.350433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.390497
• LogD (pH = 7.4): -3.6120133
• Log P: -1.6479564
• 摩尔折射率: 105.454 cm^3
• 极化性: 41.022232 Å^3
• 极化表面积: 98.56 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: 5
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.47
• 极化表面积: 98.56 Å^2
• 可自由旋转的化学键: 2