7-(cyclobutylmethyl)-2-[(4-fluoro-3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 363677
• 分子式: C21H31FN2O
• 平均质量: 346.4820432
• 单一同位素质量: 346.24204184
• SMILES: N1(CC2(CN(CC3CCC3)CCC2)CC1)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN1CCC2(C1)CCCN(C2)CC1CCC1
• InChI: InChI=1S/C21H31FN2O/c1-25-20-12-18(6-7-19(20)22)14-24-11-9-21(16-24)8-3-10-23(15-21)13-17-4-2-5-17/h6-7,12,17H,2-5,8-11,13-16H2,1H3
• InChIKey: PRYSEYZLDDKNAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[(4-fluoro-3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[(4-fluoro-3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclobutylmethyl)-2-(4-fluoro-3-methoxybenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2318718
• LogD (pH = 7.4): 0.61906445
• Log P: 3.6726015
• 摩尔折射率: 100.6049 cm^3
• 极化性: 39.140156 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.43
• LOG S: -2.43
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4