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

• ChemBase编号: 711267
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)CCc1cscc1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)CCc1cscc1)nc[nH]2)C
• InChI: InChI=1S/C21H30N4OS/c1-16(2)13-25-9-5-18-20(23-15-22-18)21(25)7-10-24(11-8-21)19(26)4-3-17-6-12-27-14-17/h6,12,14-16H,3-5,7-11,13H2,1-2H3,(H,22,23)
• InChIKey: NENXEVUOKILOEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: 5-isobutyl-1'-[3-(3-thienyl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15960152
• LogD (pH = 7.4): 1.4095987
• Log P: 2.3943338
• 摩尔折射率: 110.2658 cm^3
• 极化性: 42.36342 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.76
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5