1-[1'-(2-methyl-1H-pyrrole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 763399
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1c([nH]cc1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cc[nH]c1C)nc[nH]2
• InChI: InChI=1S/C19H25N5O2/c1-3-16(25)24-9-5-15-17(22-12-21-15)19(24)6-10-23(11-7-19)18(26)14-4-8-20-13(14)2/h4,8,12,20H,3,5-7,9-11H2,1-2H3,(H,21,22)
• InChIKey: NROIMPVGLFKDQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2-methyl-1H-pyrrole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(2-methyl-1H-pyrrole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.34905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.30282474
• LogD (pH = 7.4): 0.13963592
• Log P: 0.15173028
• 摩尔折射率: 99.57 cm^3
• 极化性: 37.233063 Å^3
• 极化表面积: 85.09 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: 3
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.83
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 2