8-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 664929
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(c(OC)ccc1)OCCn1cncc1)CN1CCC2(OCCC2)CC1
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CN1CCC2(CC1)CCCO2
• InChI: InChI=1S/C21H29N3O3/c1-25-19-5-2-4-18(20(19)26-15-13-24-12-9-22-17-24)16-23-10-7-21(8-11-23)6-3-14-27-21/h2,4-5,9,12,17H,3,6-8,10-11,13-16H2,1H3
• InChIKey: BTTZSKWACFDQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4250971
• LogD (pH = 7.4): 0.812428
• Log P: 1.7969792
• 摩尔折射率: 105.3737 cm^3
• 极化性: 40.86671 Å^3
• 极化表面积: 48.75 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: 3.37
• LOG S: -3.78
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 7