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

• ChemBase编号: 463805
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)[C@H]1N(C(=O)C)CCC1)CC2
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H29N5O3/c1-14(27)25-9-2-3-17(25)20(29)24-11-7-21(8-12-24)18-16(22-13-23-18)6-10-26(21)19(28)15-4-5-15/h13,15,17H,2-12H2,1H3,(H,22,23)/t17-/m0/s1
• InChIKey: GJYDNBFTPRMJHR-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(2S)-2-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidin-1-yl]ethanone
• 别名: 1'-(1-acetyl-L-prolyl)-5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6210362
• LogD (pH = 7.4): -1.178577
• Log P: -1.1664827
• 摩尔折射率: 106.7498 cm^3
• 极化性: 41.054794 Å^3
• 极化表面积: 89.61 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: 1
• Log P: -0.67
• LOG S: -2.85
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2