8-[(2S)-3-hydroxy-2-(methylamino)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 559712
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H](NC)CO)CC2)CCOc1ccccc1
• Canonical SMILES: OC[C@@H](C(=O)N1CCC2(CC1)CN(C(=O)O2)CCOc1ccccc1)NC
• InChI: InChI=1S/C19H27N3O5/c1-20-16(13-23)17(24)21-9-7-19(8-10-21)14-22(18(25)27-19)11-12-26-15-5-3-2-4-6-15/h2-6,16,20,23H,7-14H2,1H3/t16-/m0/s1
• InChIKey: LMJLGBSORFALPA-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2S)-3-hydroxy-2-(methylamino)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2S)-3-hydroxy-2-(methylamino)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(N-methyl-L-seryl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.910849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9827957
• LogD (pH = 7.4): -1.2731268
• Log P: -0.28334638
• 摩尔折射率: 98.2499 cm^3
• 极化性: 38.79718 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.23
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 7