(1R,3S)-7-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase编号: 731089
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(Cc1cc(c(OC(C)C)cc1)CO)CC2
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C19H29NO4/c1-13(2)24-16-4-3-14(9-15(16)12-21)11-20-7-5-19(6-8-20)17(22)10-18(19)23/h3-4,9,13,17-18,21-23H,5-8,10-12H2,1-2H3/t17-,18+
• InChIKey: OUCJQWDHALUSTA-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC传统名: (1R,3S)-7-{[3-(hydroxymethyl)-4-isopropoxyphenyl]methyl}-7-azaspiro[3.5]nonane-1,3-diol
• 别名: (1R*,3S*)-7-[3-(hydroxymethyl)-4-isopropoxybenzyl]-7-azaspiro[3.5]nonane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.201919
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.918753
• LogD (pH = 7.4): -0.14644791
• Log P: 0.6468635
• 摩尔折射率: 93.9991 cm^3
• 极化性: 36.864452 Å^3
• 极化表面积: 73.16 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: 5
• 质子供体: 3
• Log P: 0.25
• LOG S: -0.85
• 极化表面积: 73.16 Å^2
• 可自由旋转的化学键: 5