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

• ChemBase编号: 331381
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)OC)OC)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c(c1)OC)OC)CCc1ccccc1
• InChI: InChI=1S/C27H33N3O6/c1-34-22-10-9-21(17-23(22)35-2)18-28-15-12-27(13-16-28)25(32)29(19-24(31)36-3)26(33)30(27)14-11-20-7-5-4-6-8-20/h4-10,17H,11-16,18-19H2,1-3H3
• InChIKey: YHWQBAVRFIBLPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{8-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• IUPAC传统名: methyl 2-{8-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• 别名: methyl [8-(3,4-dimethoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3382275
• LogD (pH = 7.4): 1.4359069
• Log P: 2.2982273
• 摩尔折射率: 134.0907 cm^3
• 极化性: 52.173676 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.62
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 7