3-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 471727
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C17H23N3O5/c1-23-12-8-11(9-13(24-2)14(12)25-3)10-20-15(21)17(19-16(20)22)4-6-18-7-5-17/h8-9,18H,4-7,10H2,1-3H3,(H,19,22)
• InChIKey: SXRNVHOIHIQPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3,4,5-trimethoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.171477
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3224936
• LogD (pH = 7.4): -2.624931
• Log P: -0.42665625
• 摩尔折射率: 90.1412 cm^3
• 极化性: 35.170612 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.29
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5