3-{2-oxo-8-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}propanoic acid

• ChemBase编号: 476176
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCC2(OC(=O)N(C2)CCC(=O)O)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CCC2(CC1)CN(C(=O)O2)CCC(=O)O
• InChI: InChI=1S/C20H24N2O5/c23-17(24)6-9-22-13-20(27-19(22)26)7-10-21(11-8-20)18(25)16-12-15(16)14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,23,24)/t15-,16+/m0/s1
• InChIKey: NXTWHBYEBKXSDM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-8-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}propanoic acid
• IUPAC传统名: 3-{2-oxo-8-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}propanoic acid
• 别名: 3-(2-oxo-8-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.2156487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34597766
• LogD (pH = 7.4): -2.0648372
• Log P: 0.95791453
• 摩尔折射率: 96.3526 cm^3
• 极化性: 37.611393 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 1.65
• LOG S: -3.32
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5