3-[2-(3,4-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 755178
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)Cc1cc(c(cc1)OC)OC)CC2
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C20H29N3O4/c1-22-10-4-9-21-19(25)20(22)7-11-23(12-8-20)18(24)14-15-5-6-16(26-2)17(13-15)27-3/h5-6,13H,4,7-12,14H2,1-3H3,(H,21,25)
• InChIKey: BPEMEMLGOIQUJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[2-(3,4-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(3,4-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.060045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.260059
• LogD (pH = 7.4): -0.5399306
• Log P: -0.025834076
• 摩尔折射率: 103.0984 cm^3
• 极化性: 39.965687 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.49
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4