methyl 2-[8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

• ChemBase编号: 477671
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCC2)cc1)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc2c(c1)CCO2)CCc1ccccc1
• InChI: InChI=1S/C27H31N3O5/c1-34-24(31)19-29-25(32)27(30(26(29)33)13-9-20-5-3-2-4-6-20)11-14-28(15-12-27)18-21-7-8-23-22(17-21)10-16-35-23/h2-8,17H,9-16,18-19H2,1H3
• InChIKey: URVSOZVKNUDRMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4024615
• LogD (pH = 7.4): 1.3437257
• Log P: 2.495787
• 摩尔折射率: 130.9371 cm^3
• 极化性: 50.677956 Å^3
• 极化表面积: 79.39 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: 0
• Log P: 3.42
• LOG S: -4.25
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7