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

• ChemBase编号: 380228
• 分子式: C18H25ClFN3O2
• 平均质量: 369.8614032
• 单一同位素质量: 369.16193296
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C18H25ClFN3O2/c1-11(2)14-9-23(10-16(14)21-18(25)22(3)4)17(24)7-12-5-6-13(20)8-15(12)19/h5-6,8,11,14,16H,7,9-10H2,1-4H3,(H,21,25)/t14-,16+/m0/s1
• InChIKey: VNSKENCHUVLWLJ-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.145031
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2929327
• LogD (pH = 7.4): 2.2929327
• Log P: 2.2929327
• 摩尔折射率: 95.9987 cm^3
• 极化性: 36.85275 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.2
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4