6-[(3-chloro-4-hydroxyphenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 374580
• 分子式: C27H33ClN2O2
• 平均质量: 453.01612
• 单一同位素质量: 452.22305599
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(Cc1cc(c(cc1)O)Cl)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(c(c1)Cl)O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C27H33ClN2O2/c28-23-16-20(8-9-24(23)31)18-30-14-12-26(13-15-30)17-22(26)25(32)29-19-27(10-4-5-11-27)21-6-2-1-3-7-21/h1-3,6-9,16,22,31H,4-5,10-15,17-19H2,(H,29,32)
• InChIKey: NBUAODJGHRUUEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-chloro-4-hydroxyphenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(3-chloro-4-hydroxyphenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3-chloro-4-hydroxybenzyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 7.2780232
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8180263
• LogD (pH = 7.4): 4.313867
• Log P: 4.381414
• 摩尔折射率: 129.3458 cm^3
• 极化性: 50.5777 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.74
• LOG S: -5.04
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6