N-[(2-fluorophenyl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 866312
• 分子式: C20H30FN3O
• 平均质量: 347.4701032
• 单一同位素质量: 347.23729082
• SMILES: N1(C(C(=O)NCc2c(F)cccc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1ccccc1F)CCN(CC2)C
• InChI: InChI=1S/C20H30FN3O/c1-3-10-24-15-20(8-11-23(2)12-9-20)13-18(24)19(25)22-14-16-6-4-5-7-17(16)21/h4-7,18H,3,8-15H2,1-2H3,(H,22,25)
• InChIKey: FCOJIAJRTMEJAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(2-fluorobenzyl)-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.937227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9330528
• LogD (pH = 7.4): -1.2871747
• Log P: 2.4352229
• 摩尔折射率: 99.5741 cm^3
• 极化性: 38.56004 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.77
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5