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

• ChemBase编号: 506968
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)[C@@H]1NCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)[C@H]1CCCN1
• InChI: InChI=1S/C19H27N5O2/c25-17(13-3-4-13)24-9-5-14-16(22-12-21-14)19(24)6-10-23(11-7-19)18(26)15-2-1-8-20-15/h12-13,15,20H,1-11H2,(H,21,22)/t15-/m1/s1
• InChIKey: QLMQGYVSJVNZMZ-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.351242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.4379506
• LogD (pH = 7.4): -3.1468115
• Log P: -0.7764249
• 摩尔折射率: 97.1839 cm^3
• 极化性: 37.656956 Å^3
• 极化表面积: 81.33 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: -0.47
• LOG S: -2.71
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2