9-(3,4-diethoxybenzoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 781643
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)c1cc(c(cc1)OCC)OCC)CC2
• Canonical SMILES: CCOc1cc(ccc1OCC)C(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C20H29N3O4/c1-4-26-16-7-6-15(14-17(16)27-5-2)18(24)23-11-8-20(9-12-23)19(25)21-10-13-22(20)3/h6-7,14H,4-5,8-13H2,1-3H3,(H,21,25)
• InChIKey: KDJRELBHNHAQJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3,4-diethoxybenzoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(3,4-diethoxybenzoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-(3,4-diethoxybenzoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.569203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60995334
• LogD (pH = 7.4): 0.56253636
• Log P: 0.64765674
• 摩尔折射率: 103.6788 cm^3
• 极化性: 39.753914 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.29
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5