4-methyl-N-[(3R,4S)-4-propyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 343034
• 分子式: C17H25F3N4O
• 平均质量: 358.4018096
• 单一同位素质量: 358.1980461
• SMILES: C(=O)(c1c(ncnc1)C)N[C@@H]1[C@H](CN(C1)CCCC(F)(F)F)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cncnc1C)CCCC(F)(F)F
• InChI: InChI=1S/C17H25F3N4O/c1-3-5-13-9-24(7-4-6-17(18,19)20)10-15(13)23-16(25)14-8-21-11-22-12(14)2/h8,11,13,15H,3-7,9-10H2,1-2H3,(H,23,25)/t13-,15-/m0/s1
• InChIKey: WJXXFZLLTPNADE-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(3R,4S)-4-propyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-N-[(3R,4S)-4-propyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
• 别名: 4-methyl-N-[(3R*,4S*)-4-propyl-1-(4,4,4-trifluorobutyl)-3-pyrrolidinyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.335462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5596886
• LogD (pH = 7.4): 1.2142012
• Log P: 2.1047897
• 摩尔折射率: 90.1499 cm^3
• 极化性: 33.480488 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.58
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8