1-[(3S,4R)-1-(5-chloro-2-methoxybenzoyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 746486
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)OC)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: COc1ccc(cc1C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C)Cl
• InChI: InChI=1S/C18H26ClN3O3/c1-11(2)14-9-22(10-15(14)20-18(24)21(3)4)17(23)13-8-12(19)6-7-16(13)25-5/h6-8,11,14-15H,9-10H2,1-5H3,(H,20,24)/t14-,15+/m0/s1
• InChIKey: SIDKHFLJSQTMLG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-(5-chloro-2-methoxybenzoyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-(5-chloro-2-methoxybenzoyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-[(3S*,4R*)-1-(5-chloro-2-methoxybenzoyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.2780285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.012394
• LogD (pH = 7.4): 2.0123942
• Log P: 2.0123942
• 摩尔折射率: 98.1941 cm^3
• 极化性: 37.620964 Å^3
• 极化表面积: 61.88 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: 2.65
• LOG S: -4.14
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4