5-cyclobutanecarbonyl-1'-(morpholine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 790927
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)C1OCCNC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1)C1CNCCO1
• InChI: InChI=1S/C20H29N5O3/c26-18(14-2-1-3-14)25-8-4-15-17(23-13-22-15)20(25)5-9-24(10-6-20)19(27)16-12-21-7-11-28-16/h13-14,16,21H,1-12H2,(H,22,23)
• InChIKey: TVPNGVNQKFVBBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(morpholine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(morpholine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-(morpholin-2-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.34998
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6040418
• LogD (pH = 7.4): -1.4651891
• Log P: -0.95615417
• 摩尔折射率: 103.3184 cm^3
• 极化性: 40.210922 Å^3
• 极化表面积: 90.56 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: 5
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.73
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2