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

• ChemBase编号: 397433
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1n(ccc1)C(C)C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cccn1C(C)C)nc[nH]2
• InChI: InChI=1S/C21H31N5O/c1-4-10-25-12-7-17-19(23-15-22-17)21(25)8-13-24(14-9-21)20(27)18-6-5-11-26(18)16(2)3/h5-6,11,15-16H,4,7-10,12-14H2,1-3H3,(H,22,23)
• InChIKey: MRSSUPCMOSDFIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47903356
• LogD (pH = 7.4): 1.0742323
• Log P: 1.8211293
• 摩尔折射率: 108.7364 cm^3
• 极化性: 41.12701 Å^3
• 极化表面积: 57.16 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: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.89
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 4