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

• ChemBase编号: 433273
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)NCc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C20H26FN3O2/c21-17-4-1-3-16(11-17)12-22-19(26)24-10-8-20(14-24)7-2-9-23(18(20)25)13-15-5-6-15/h1,3-4,11,15H,2,5-10,12-14H2,(H,22,26)
• InChIKey: DPQJCGHTLNKDMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.527212
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9068544
• LogD (pH = 7.4): 1.9068557
• Log P: 1.9068557
• 摩尔折射率: 97.2166 cm^3
• 极化性: 37.16318 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 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: -3.76
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4