1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 860316
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)CN1CCOCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CN1CCOCC1
• InChI: InChI=1S/C20H29N5O3/c26-17(13-23-9-11-28-12-10-23)24-7-4-20(5-8-24)18-16(21-14-22-18)3-6-25(20)19(27)15-1-2-15/h14-15H,1-13H2,(H,21,22)
• InChIKey: ANUBEWQZNPUQSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(morpholin-4-yl)ethanone
• 别名: 5-(cyclopropylcarbonyl)-1'-(morpholin-4-ylacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1295419
• LogD (pH = 7.4): -1.2514004
• Log P: -1.2296312
• 摩尔折射率: 104.2668 cm^3
• 极化性: 40.210922 Å^3
• 极化表面积: 81.77 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: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -3.11
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 3