3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]urea

• ChemBase编号: 670317
• 分子式: C18H26F3N3O
• 平均质量: 357.4137496
• 单一同位素质量: 357.20279713
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1c(C(F)(F)F)cccc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C18H26F3N3O/c1-12(2)14-10-24(11-16(14)22-17(25)23(3)4)9-13-7-5-6-8-15(13)18(19,20)21/h5-8,12,14,16H,9-11H2,1-4H3,(H,22,25)/t14-,16+/m0/s1
• InChIKey: UVYQPNQZMTVDRM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 13.814009
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.70846295
• LogD (pH = 7.4): 2.459972
• Log P: 3.0872736
• 摩尔折射率: 92.5707 cm^3
• 极化性: 34.743248 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: 2
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.74
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5