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

• ChemBase编号: 470610
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)[C@H]1N(C(C)C)CCC1)CC2
• Canonical SMILES: O=C([C@@H]1CCCN1C(C)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H33N5O2/c1-15(2)26-10-3-4-18(26)21(29)25-12-8-22(9-13-25)19-17(23-14-24-19)7-11-27(22)20(28)16-5-6-16/h14-16,18H,3-13H2,1-2H3,(H,23,24)/t18-/m0/s1
• InChIKey: IVYPWHAOQDQOLO-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.350055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.055715
• LogD (pH = 7.4): -0.89096665
• Log P: 0.38000602
• 摩尔折射率: 111.646 cm^3
• 极化性: 43.16787 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.8
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3