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

• ChemBase编号: 735106
• 分子式: C21H29N5OS
• 平均质量: 399.55286
• 单一同位素质量: 399.20928157
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1nc3c(s1)CCCC3)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1nc3c(s1)CCCC3)nc[nH]2
• InChI: InChI=1S/C21H29N5OS/c1-2-19(27)26-10-7-16-20(23-14-22-16)21(26)8-11-25(12-9-21)13-18-24-15-5-3-4-6-17(15)28-18/h14H,2-13H2,1H3,(H,22,23)
• InChIKey: OXOFWSXGOYCKNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 5-propionyl-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: 12.349983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36822426
• LogD (pH = 7.4): 1.4222475
• Log P: 1.706258
• 摩尔折射率: 110.8643 cm^3
• 极化性: 42.52881 Å^3
• 极化表面积: 65.12 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: 2.82
• LOG S: -4.51
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3