methyl 2-{8-[(3-hydroxyphenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate

• ChemBase编号: 416313
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(c1)O)CCc1ccccc1
• InChI: InChI=1S/C25H29N3O5/c1-33-22(30)18-27-23(31)25(28(24(27)32)13-10-19-6-3-2-4-7-19)11-14-26(15-12-25)17-20-8-5-9-21(29)16-20/h2-9,16,29H,10-15,17-18H2,1H3
• InChIKey: LTDNXAKSHWYTHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{8-[(3-hydroxyphenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• IUPAC传统名: methyl 2-{8-[(3-hydroxyphenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• 别名: methyl [8-(3-hydroxybenzyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

理论计算性质

JChem

• Acid pKa: 9.453719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33939976
• LogD (pH = 7.4): 1.42925
• Log P: 2.098048
• 摩尔折射率: 123.1452 cm^3
• 极化性: 47.732357 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.33
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 7