8-(3-chloro-5-fluorobenzoyl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 709377
• 分子式: C20H24ClFN2O2
• 平均质量: 378.8681632
• 单一同位素质量: 378.15103392
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1cc(cc(c1)F)Cl)CCC2)CC1CC1
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C20H24ClFN2O2/c21-16-8-15(9-17(22)10-16)19(26)23-7-1-5-20(12-23)6-4-18(25)24(13-20)11-14-2-3-14/h8-10,14H,1-7,11-13H2
• InChIKey: PNMCHIDMPJRLOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-chloro-5-fluorobenzoyl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-chloro-5-fluorobenzoyl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-chloro-5-fluorobenzoyl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8390124
• LogD (pH = 7.4): 2.8390129
• Log P: 2.8390129
• 摩尔折射率: 98.9011 cm^3
• 极化性: 37.72208 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.9
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3