N-(4-fluoro-3-methoxyphenyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 581620
• 分子式: C18H27FN4O2
• 平均质量: 350.4309832
• 单一同位素质量: 350.21180434
• SMILES: C(=O)(N1CCC2(N(CCN(C2)C)C)CC1)Nc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)NC(=O)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C18H27FN4O2/c1-21-10-11-22(2)18(13-21)6-8-23(9-7-18)17(24)20-14-4-5-15(19)16(12-14)25-3/h4-5,12H,6-11,13H2,1-3H3,(H,20,24)
• InChIKey: OYYTYXLDSHPNQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-3-methoxyphenyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-(4-fluoro-3-methoxyphenyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• 别名: N-(4-fluoro-3-methoxyphenyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.297336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0820165
• LogD (pH = 7.4): -0.47242275
• Log P: 1.1074879
• 摩尔折射率: 97.4615 cm^3
• 极化性: 36.70934 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.99
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 2