5-methyl-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: 638677
• 分子式: C19H27N5S
• 平均质量: 357.51618
• 单一同位素质量: 357.19871689
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1nc3c(s1)CCCC3)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1nc3c(s1)CCCC3)nc[nH]2
• InChI: InChI=1S/C19H27N5S/c1-23-9-6-15-18(21-13-20-15)19(23)7-10-24(11-8-19)12-17-22-14-4-2-3-5-16(14)25-17/h13H,2-12H2,1H3,(H,20,21)
• InChIKey: JSYUNQWNANRQNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-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-methyl-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-methyl-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: 12.955632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6801705
• LogD (pH = 7.4): 0.88104486
• Log P: 1.7788278
• 摩尔折射率: 101.9662 cm^3
• 极化性: 39.07235 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.13
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 2