4-(2-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)piperazin-2-one

• ChemBase编号: 452329
• 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)CN1CC(=O)NCC1)CC2
• Canonical SMILES: O=C1NCCN(C1)CC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H28N6O3/c27-16-11-24(10-6-21-16)12-17(28)25-8-4-20(5-9-25)18-15(22-13-23-18)3-7-26(20)19(29)14-1-2-14/h13-14H,1-12H2,(H,21,27)(H,22,23)
• InChIKey: FSFFHBRMFSJUSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.340914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.870375
• LogD (pH = 7.4): -2.301902
• Log P: -2.2879388
• 摩尔折射率: 106.0268 cm^3
• 极化性: 40.75226 Å^3
• 极化表面积: 101.64 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: 5
• 质子供体: 2
• Log P: -1.6
• LOG S: -2.06
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 3