9-[2-(4-fluorophenoxy)ethyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 316245
• 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(CC2)CCOc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C22H31FN2O3/c23-18-3-5-19(6-4-18)28-15-13-24-11-9-22(10-12-24)8-7-21(26)25(17-22)16-20-2-1-14-27-20/h3-6,20H,1-2,7-17H2
• InChIKey: HFZPLHSOSIQQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(4-fluorophenoxy)ethyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(4-fluorophenoxy)ethyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(4-fluorophenoxy)ethyl]-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): -0.7414
• LogD (pH = 7.4): 0.9655783
• Log P: 2.2800534
• 摩尔折射率: 106.1735 cm^3
• 极化性: 41.383793 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.16
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6