(1R,3S)-1,3-dihydroxy-N-(2-phenoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase编号: 641531
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C12([C@H](C[C@H]1O)O)CCN(C(=O)Nc1c(Oc3ccccc3)cccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@H](O)C[C@@H]2O)Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C21H24N2O4/c24-18-14-19(25)21(18)10-12-23(13-11-21)20(26)22-16-8-4-5-9-17(16)27-15-6-2-1-3-7-15/h1-9,18-19,24-25H,10-14H2,(H,22,26)/t18-,19+
• InChIKey: LMPDRBFUWVOCGX-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-1,3-dihydroxy-N-(2-phenoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC传统名: (1R,3S)-1,3-dihydroxy-N-(2-phenoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxamide
• 别名: (1R*,3S*)-1,3-dihydroxy-N-(2-phenoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.76344
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7089087
• LogD (pH = 7.4): 1.708891
• Log P: 1.7089089
• 摩尔折射率: 102.5838 cm^3
• 极化性: 39.350975 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.16
• LOG S: -3.73
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 3