(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-N-[(2-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase编号: 779338
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(C(=O)NCc1c(C)cccc1)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)NCc1ccccc1C)O
• InChI: InChI=1S/C19H28N2O4/c1-14-4-2-3-5-15(14)13-20-18(24)21-8-6-19(7-9-21)16(23)12-17(19)25-11-10-22/h2-5,16-17,22-23H,6-13H2,1H3,(H,20,24)/t16-,17+/m1/s1
• InChIKey: IKPAIJUFFCFVAP-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-N-[(2-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC传统名: (1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-N-[(2-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide
• 别名: (1R*,3S*)-1-hydroxy-3-(2-hydroxyethoxy)-N-(2-methylbenzyl)-7-azaspiro[3.5]nonane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.453359
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.38197222
• LogD (pH = 7.4): 0.38197225
• Log P: 0.3819723
• 摩尔折射率: 95.4819 cm^3
• 极化性: 37.02753 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.4
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5