methyl 3-{3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}propanoate

• ChemBase编号: 384419
• 分子式: C23H33N3O6
• 平均质量: 447.52462
• 单一同位素质量: 447.23693579
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(=O)OC)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)CCC(=O)OC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H33N3O6/c1-30-16-4-12-26-22(29)25(17-18-5-7-19(31-2)8-6-18)21(28)23(26)10-14-24(15-11-23)13-9-20(27)32-3/h5-8H,4,9-17H2,1-3H3
• InChIKey: DDJYWVBRIMHCJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}propanoate
• IUPAC传统名: methyl 3-{3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}propanoate
• 别名: methyl 3-[3-(4-methoxybenzyl)-1-(3-methoxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl]propanoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.243087
• LogD (pH = 7.4): -0.5065863
• Log P: 0.6927611
• 摩尔折射率: 118.8682 cm^3
• 极化性: 46.30721 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.13
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 8