4-(3-{3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}propanamido)benzamide

• ChemBase编号: 846745
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c12C3(N(CCC(=O)Nc4ccc(C(=O)N)cc4)CCc1nc[nH]2)CCCCC3
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCN1CCc2c(C31CCCCC3)[nH]cn2
• InChI: InChI=1S/C21H27N5O2/c22-20(28)15-4-6-16(7-5-15)25-18(27)9-13-26-12-8-17-19(24-14-23-17)21(26)10-2-1-3-11-21/h4-7,14H,1-3,8-13H2,(H2,22,28)(H,23,24)(H,25,27)
• InChIKey: QBCBYDQBCZUMPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}propanamido)benzamide
• IUPAC传统名: 4-(3-{6',7'-dihydro-3'H-spiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}propanamido)benzamide
• 别名: 4-{[3-(6',7'-dihydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridin]-5'(3'H)-yl)propanoyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 13.245184
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.75970984
• LogD (pH = 7.4): 1.2177546
• Log P: 1.5088631
• 摩尔折射率: 109.2083 cm^3
• 极化性: 41.017296 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.76
• LOG S: -3.48
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5