5-propyl-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: 819028
• 分子式: C21H31N5S
• 平均质量: 385.56934
• 单一同位素质量: 385.23001702
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(Cc1nc3c(s1)CCCC3)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1nc3c(s1)CCCC3)nc[nH]2
• InChI: InChI=1S/C21H31N5S/c1-2-10-26-11-7-17-20(23-15-22-17)21(26)8-12-25(13-9-21)14-19-24-16-5-3-4-6-18(16)27-19/h15H,2-14H2,1H3,(H,22,23)
• InChIKey: AANVVWGRJWDMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-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-propyl-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-propyl-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: 12.9554205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55888134
• LogD (pH = 7.4): 1.896125
• Log P: 2.658158
• 摩尔折射率: 111.2388 cm^3
• 极化性: 42.753677 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.25
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4