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

• ChemBase编号: 346470
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c3c(ccc1)cccc3)CC2)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C29H31N3O4/c1-36-26(33)21-31-27(34)29(32(28(31)35)17-14-22-8-3-2-4-9-22)15-18-30(19-16-29)20-24-12-7-11-23-10-5-6-13-25(23)24/h2-13H,14-21H2,1H3
• InChIKey: SBDPOEYLDIHTAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-(naphthalen-1-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[8-(naphthalen-1-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [8-(1-naphthylmethyl)-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): 0.2605887
• LogD (pH = 7.4): 1.6545892
• Log P: 3.6030464
• 摩尔折射率: 137.6145 cm^3
• 极化性: 54.61794 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: 4.54
• LOG S: -5.05
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7