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

• ChemBase编号: 779788
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: N1(C(=O)c2c(c(ccc2)C)Cl)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)C(=O)c1cccc(c1Cl)C)C
• InChI: InChI=1S/C18H26ClN3O2/c1-11(2)14-9-22(10-15(14)20-18(24)21(4)5)17(23)13-8-6-7-12(3)16(13)19/h6-8,11,14-15H,9-10H2,1-5H3,(H,20,24)/t14-,15+/m0/s1
• InChIKey: QLNBMCDLAAOHSG-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.488087
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6834867
• LogD (pH = 7.4): 2.683487
• Log P: 2.683487
• 摩尔折射率: 96.7721 cm^3
• 极化性: 36.860416 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.37
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3