6-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 382504
• 分子式: C27H31ClN4O
• 平均质量: 463.01424
• 单一同位素质量: 462.21863931
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(Cc1n(c3ncc(cc3)Cl)ccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cccn1c1ccc(cn1)Cl)NCCCc1ccccc1
• InChI: InChI=1S/C27H31ClN4O/c28-22-10-11-25(30-19-22)32-15-5-9-23(32)20-31-16-12-27(13-17-31)18-24(27)26(33)29-14-4-8-21-6-2-1-3-7-21/h1-3,5-7,9-11,15,19,24H,4,8,12-14,16-18,20H2,(H,29,33)
• InChIKey: CEODQHMJRXCGCA-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-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.954651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1147065
• LogD (pH = 7.4): 3.885464
• Log P: 4.8478794
• 摩尔折射率: 143.4829 cm^3
• 极化性: 51.57704 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.84
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8