4-[2-(3-methoxyphenoxy)ethyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 462467
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C12(N(CCN(C1)CCOc1cc(OC)ccc1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCOc1cccc(c1)OC)CCN2C
• InChI: InChI=1S/C22H33N3O3/c1-4-11-25-12-10-22(9-8-21(25)26)18-24(14-13-23(22)2)15-16-28-20-7-5-6-19(17-20)27-3/h4-7,17H,1,8-16,18H2,2-3H3
• InChIKey: FXELIXCFDASQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methoxyphenoxy)ethyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(3-methoxyphenoxy)ethyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-[2-(3-methoxyphenoxy)ethyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3551048
• LogD (pH = 7.4): 0.3007033
• Log P: 1.7709546
• 摩尔折射率: 111.8271 cm^3
• 极化性: 43.709183 Å^3
• 极化表面积: 45.25 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: 0
• Log P: 2.19
• LOG S: -3.9
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7