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

• ChemBase编号: 760657
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1ncccc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)Cc1ccccn1)C
• InChI: InChI=1S/C16H26N4O/c1-12(2)14-10-20(9-13-7-5-6-8-17-13)11-15(14)18-16(21)19(3)4/h5-8,12,14-15H,9-11H2,1-4H3,(H,18,21)/t14-,15+/m0/s1
• InChIKey: PWQMUCXIJSWDFJ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.224622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8587925
• LogD (pH = 7.4): 0.7522388
• Log P: 1.0732247
• 摩尔折射率: 83.9179 cm^3
• 极化性: 32.8249 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.19
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4