N-(3-chloro-4-fluorophenyl)-7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 601807
• 分子式: C19H23ClFN3O2
• 平均质量: 379.8562232
• 单一同位素质量: 379.14628289
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)Nc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C19H23ClFN3O2/c20-15-10-14(4-5-16(15)21)22-18(26)24-9-7-19(12-24)6-1-8-23(17(19)25)11-13-2-3-13/h4-5,10,13H,1-3,6-9,11-12H2,(H,22,26)
• InChIKey: RRCJUXYVOLXHGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(3-chloro-4-fluorophenyl)-7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.398606
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8039944
• LogD (pH = 7.4): 2.8039954
• Log P: 2.8039956
• 摩尔折射率: 98.9672 cm^3
• 极化性: 37.267857 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.16
• LOG S: -4.67
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3