6-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 396044
• 分子式: C27H31ClN4O2
• 平均质量: 479.01364
• 单一同位素质量: 478.21355393
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1n(c3ncc(cc3)Cl)ccc1)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C27H31ClN4O2/c1-34-24-7-3-2-5-20(24)10-13-29-26(33)23-17-27(23)11-15-31(16-12-27)19-22-6-4-14-32(22)25-9-8-21(28)18-30-25/h2-9,14,18,23H,10-13,15-17,19H2,1H3,(H,29,33)
• InChIKey: RBXJDGWSCPJJJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.720075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5124667
• LogD (pH = 7.4): 3.283224
• Log P: 4.24564
• 摩尔折射率: 145.3451 cm^3
• 极化性: 52.25005 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.42
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7