3,3-dimethyl-1-[(3S,4R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 788968
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(N2C[C@H]([C@H](NC(=O)N(C)C)C2)C(C)C)onc1c1ccccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H25N5O2/c1-12(2)14-10-23(11-15(14)19-17(24)22(3)4)18-20-16(21-25-18)13-8-6-5-7-9-13/h5-9,12,14-15H,10-11H2,1-4H3,(H,19,24)/t14-,15+/m0/s1
• InChIKey: MSNMPYSIGUFCAW-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.90692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4881692
• LogD (pH = 7.4): 3.4881706
• Log P: 3.4881706
• 摩尔折射率: 107.9834 cm^3
• 极化性: 36.88554 Å^3
• 极化表面积: 74.5 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.89
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4