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

• ChemBase编号: 589616
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: N1(C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C(=O)COc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)OCC(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C18H26ClN3O3/c1-12(2)15-9-22(10-16(15)20-18(24)21(3)4)17(23)11-25-14-7-5-6-13(19)8-14/h5-8,12,15-16H,9-11H2,1-4H3,(H,20,24)/t15-,16+/m0/s1
• InChIKey: VPWURVIASBXSHP-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.624062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8327944
• LogD (pH = 7.4): 1.8327945
• Log P: 1.8327947
• 摩尔折射率: 97.0225 cm^3
• 极化性: 37.83673 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5