1'-(2H-1,3-benzodioxol-5-ylmethyl)-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 354061
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1ccc3c(c1)OCO3)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H26N4O3/c27-21(16-2-3-16)26-8-5-17-20(24-13-23-17)22(26)6-9-25(10-7-22)12-15-1-4-18-19(11-15)29-14-28-18/h1,4,11,13,16H,2-3,5-10,12,14H2,(H,23,24)
• InChIKey: XZBGQAZYBKBEOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2H-1,3-benzodioxol-5-ylmethyl)-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(2H-1,3-benzodioxol-5-ylmethyl)-5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(1,3-benzodioxol-5-ylmethyl)-5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• 极化性: 41.852654 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.349992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3539371
• LogD (pH = 7.4): 0.6098276
• Log P: 1.218183
• 摩尔折射率: 107.8716 cm^3

Provided by Chembridge

• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.13