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

• ChemBase编号: 720461
• 分子式: C20H29F2N3O
• 平均质量: 365.4605664
• 单一同位素质量: 365.227869
• SMILES: N1(C(C(=O)NCc2c(c(F)ccc2)F)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1cccc(c1F)F)CCN(CC2)C
• InChI: InChI=1S/C20H29F2N3O/c1-3-9-25-14-20(7-10-24(2)11-8-20)12-17(25)19(26)23-13-15-5-4-6-16(21)18(15)22/h4-6,17H,3,7-14H2,1-2H3,(H,23,26)
• InChIKey: BPFCDQIPBYLRKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.7456973
• LogD (pH = 7.4): -1.089682
• Log P: 2.5779247
• 摩尔折射率: 99.7905 cm^3
• 极化性: 38.238644 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: 2.34
• LOG S: -3.86
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5