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

• ChemBase编号: 668182
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(=O)Cc2c(ccc(c2)OC)OC)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C)OC
• InChI: InChI=1S/C20H31N3O4/c1-13(2)16-11-23(12-17(16)21-20(25)22(3)4)19(24)10-14-9-15(26-5)7-8-18(14)27-6/h7-9,13,16-17H,10-12H2,1-6H3,(H,21,25)/t16-,17+/m0/s1
• InChIKey: WXEKAKLKCSENPG-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.891165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2308435
• LogD (pH = 7.4): 1.2308437
• Log P: 1.2308437
• 摩尔折射率: 103.9039 cm^3
• 极化性: 40.302612 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.98
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6