3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]urea

• ChemBase编号: 538511
• 分子式: C16H23F3N4O
• 平均质量: 344.3752296
• 单一同位素质量: 344.18239604
• SMILES: N1(c2c(C(F)(F)F)cccn2)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)c1ncccc1C(F)(F)F)C
• InChI: InChI=1S/C16H23F3N4O/c1-10(2)11-8-23(9-13(11)21-15(24)22(3)4)14-12(16(17,18)19)6-5-7-20-14/h5-7,10-11,13H,8-9H2,1-4H3,(H,21,24)/t11-,13+/m0/s1
• InChIKey: CIJPTDWCEZLPKR-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.72

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.52315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3539357
• LogD (pH = 7.4): 2.6257133
• Log P: 2.6307058
• 摩尔折射率: 86.6132 cm^3
• 极化性: 31.732416 Å^3
• 极化表面积: 48.47 Å^2