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

• ChemBase编号: 332311
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C(=O)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCC(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C20H31N3O3/c1-14(2)16-12-23(13-17(16)21-20(25)22(3)4)19(24)11-10-15-8-6-7-9-18(15)26-5/h6-9,14,16-17H,10-13H2,1-5H3,(H,21,25)/t16-,17+/m0/s1
• InChIKey: JNYMSKGWBNGPNK-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066811
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8330833
• LogD (pH = 7.4): 1.8330836
• Log P: 1.8330836
• 摩尔折射率: 102.0417 cm^3
• 极化性: 39.612926 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6