1'-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 794154
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCC2(N(C(=O)C3CC3)CCc3c2nc[nH]3)CC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H27N5O2/c26-18(12-1-2-12)25-6-3-15-17(23-11-22-15)20(25)4-7-24(8-5-20)19(27)16-13-9-21-10-14(13)16/h11-14,16,21H,1-10H2,(H,22,23)/t13-,14+,16+
• InChIKey: BGNQSDPDYFCGJJ-FOLVSLTJSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.367292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.1159215
• LogD (pH = 7.4): -4.505514
• Log P: -1.6008638
• 摩尔折射率: 100.1339 cm^3
• 极化性: 38.772476 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: -0.7
• LOG S: -2.61
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2