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

• ChemBase编号: 515128
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)Nc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)NC(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C19H24FN3O2/c20-15-3-1-4-16(11-15)21-18(25)23-10-8-19(13-23)7-2-9-22(17(19)24)12-14-5-6-14/h1,3-4,11,14H,2,5-10,12-13H2,(H,21,25)
• InChIKey: MOTTYZASBZKNJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.870372
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1999497
• LogD (pH = 7.4): 2.1999495
• Log P: 2.199951
• 摩尔折射率: 94.1624 cm^3
• 极化性: 35.320885 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: 2.27
• LOG S: -3.66
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3