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

• ChemBase编号: 629265
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)COc1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C19H27N3O4/c1-21-11-3-10-20-18(24)19(21)8-12-22(13-9-19)17(23)14-26-16-6-4-15(25-2)5-7-16/h4-7H,3,8-14H2,1-2H3,(H,20,24)
• InChIKey: AJLJBMABTOXCFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.931438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4198232
• LogD (pH = 7.4): -0.699696
• Log P: -0.18559906
• 摩尔折射率: 97.8754 cm^3
• 极化性: 38.13016 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: 0.52
• LOG S: -2.28
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4