2-(cyclopropylmethyl)-8-[2-(4-fluorophenoxy)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 507140
• 分子式: C21H29FN2O2
• 平均质量: 360.4655632
• 单一同位素质量: 360.2213064
• SMILES: N1(C(=O)CCC2(C1)CN(CCOc1ccc(F)cc1)CCC2)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H29FN2O2/c22-18-4-6-19(7-5-18)26-13-12-23-11-1-9-21(15-23)10-8-20(25)24(16-21)14-17-2-3-17/h4-7,17H,1-3,8-16H2
• InChIKey: IEYJAVSCWPIDSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[2-(4-fluorophenoxy)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[2-(4-fluorophenoxy)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[2-(4-fluorophenoxy)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14250149
• LogD (pH = 7.4): 1.5926888
• Log P: 2.797949
• 摩尔折射率: 99.7068 cm^3
• 极化性: 38.835724 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.81
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6