8-[1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 551701
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: N1(C(=O)CC(C(=O)N2CCC3(OC(=O)N(C3)C)CC2)C1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)N1CC(CC1=O)C(=O)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H23N3O5/c1-20-12-19(27-18(20)26)5-7-21(8-6-19)17(25)13-9-16(24)22(11-13)14-3-2-4-15(23)10-14/h2-4,10,13,23H,5-9,11-12H2,1H3
• InChIKey: JWCBEGKNGKRXMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[1-(3-hydroxyphenyl)-5-oxopyrrolidin-3-yl]carbonyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.211154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3573273
• LogD (pH = 7.4): -0.36385977
• Log P: -0.35724324
• 摩尔折射率: 95.8811 cm^3
• 极化性: 37.085167 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.42
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 2