5-cyclopropanecarbonyl-1'-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 493399
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)[C@H]1N(CCC1)C)CC2
• Canonical SMILES: CN1CCC[C@H]1C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H29N5O2/c1-23-9-2-3-16(23)19(27)24-11-7-20(8-12-24)17-15(21-13-22-17)6-10-25(20)18(26)14-4-5-14/h13-14,16H,2-12H2,1H3,(H,21,22)/t16-/m0/s1
• InChIKey: BTNJDYAGGAETFB-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[(2S)-1-methylpyrrolidine-2-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(1-methyl-L-prolyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3959432
• LogD (pH = 7.4): -1.1821666
• Log P: -0.39337698
• 摩尔折射率: 102.4786 cm^3
• 极化性: 39.493122 Å^3
• 极化表面积: 72.54 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: -0.08
• LOG S: -3.15
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2