1-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 444873
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1c(C#N)cccc1)C(C)C)N(C)C
• Canonical SMILES: N#Cc1ccccc1CN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C18H26N4O/c1-13(2)16-11-22(12-17(16)20-18(23)21(3)4)10-15-8-6-5-7-14(15)9-19/h5-8,13,16-17H,10-12H2,1-4H3,(H,20,23)/t16-,17+/m0/s1
• InChIKey: IXNOONHNPWDERO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-[(3S*,4R*)-1-(2-cyanobenzyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.402942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.043804884
• LogD (pH = 7.4): 1.6935654
• Log P: 2.0655212
• 摩尔折射率: 92.3186 cm^3
• 极化性: 35.55437 Å^3
• 极化表面积: 59.37 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: 2.3
• LOG S: -3.72
• 极化表面积: 59.37 Å^2
• 可自由旋转的化学键: 4