1-methyl-4-[2-(4-propoxyphenoxy)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 821491
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C12(N(CCN(C1)CCOc1ccc(cc1)OCCC)C)CCC(=O)NCC2
• Canonical SMILES: CCCOc1ccc(cc1)OCCN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C21H33N3O3/c1-3-15-26-18-4-6-19(7-5-18)27-16-14-24-13-12-23(2)21(17-24)9-8-20(25)22-11-10-21/h4-7H,3,8-17H2,1-2H3,(H,22,25)
• InChIKey: AXVYFJYLCDSGOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(4-propoxyphenoxy)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[2-(4-propoxyphenoxy)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[2-(4-propoxyphenoxy)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.511343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5386093
• LogD (pH = 7.4): 0.027238168
• Log P: 1.695359
• 摩尔折射率: 107.0403 cm^3
• 极化性: 42.107166 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.25
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7