5-ethyl-1'-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 675147
• 分子式: C20H29N5S
• 平均质量: 371.54276
• 单一同位素质量: 371.21436695
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(Cc1nc3c(s1)CCCC3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1nc3c(s1)CCCC3)nc[nH]2
• InChI: InChI=1S/C20H29N5S/c1-2-25-10-7-16-19(22-14-21-16)20(25)8-11-24(12-9-20)13-18-23-15-5-3-4-6-17(15)26-18/h14H,2-13H2,1H3,(H,21,22)
• InChIKey: SVCPUBGJKHBAGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1315752
• LogD (pH = 7.4): 1.3476925
• Log P: 2.1356359
• 摩尔折射率: 106.7148 cm^3
• 极化性: 40.912758 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.69
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3