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

• ChemBase编号: 350428
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c(n1C)cccc2)CCc1ccccc1
• InChI: InChI=1S/C27H31N5O4/c1-29-22-11-7-6-10-21(22)28-23(29)18-30-16-13-27(14-17-30)25(34)31(19-24(33)36-2)26(35)32(27)15-12-20-8-4-3-5-9-20/h3-11H,12-19H2,1-2H3
• InChIKey: DEQFMBODJGHCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• IUPAC传统名: methyl 2-{8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• 别名: methyl [8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-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): 0.25352743
• LogD (pH = 7.4): 1.8684798
• Log P: 2.1966705
• 摩尔折射率: 134.2985 cm^3
• 极化性: 53.189167 Å^3
• 极化表面积: 87.98 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: 7
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.56
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 7