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

• ChemBase编号: 520288
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)C1Cc2c(C1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C27H31N3O4/c1-34-24(31)19-29-25(32)27(30(26(29)33)14-11-20-7-3-2-4-8-20)12-15-28(16-13-27)23-17-21-9-5-6-10-22(21)18-23/h2-10,23H,11-19H2,1H3
• InChIKey: RQENHYVGZJFEID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-(2,3-dihydro-1H-inden-2-yl)-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-1H-inden-2-yl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [8-(2,3-dihydro-1H-inden-2-yl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33771113
• LogD (pH = 7.4): 1.0623379
• Log P: 3.0018866
• 摩尔折射率: 128.8991 cm^3
• 极化性: 49.915833 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.93
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6