9-[(3-fluoro-4-methoxyphenyl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 601173
• 分子式: C22H31FN2O3
• 平均质量: 390.4915432
• 单一同位素质量: 390.23187108
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)OC)F)CC2)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1F)CN1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C22H31FN2O3/c1-27-20-5-4-17(13-19(20)23)14-24-10-8-22(9-11-24)7-6-21(26)25(16-22)15-18-3-2-12-28-18/h4-5,13,18H,2-3,6-12,14-16H2,1H3
• InChIKey: SJYIAHLWDOVGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-fluoro-4-methoxyphenyl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-fluoro-4-methoxyphenyl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-fluoro-4-methoxybenzyl)-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3536646
• LogD (pH = 7.4): 1.4181535
• Log P: 2.2028055
• 摩尔折射率: 106.6971 cm^3
• 极化性: 41.379704 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.64
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5