1-[(3S,4R)-1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 583350
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C(=O)COc1c(nc(cc1)C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C20H32N4O3/c1-7-16-18(9-8-14(4)21-16)27-12-19(25)24-10-15(13(2)3)17(11-24)22-20(26)23(5)6/h8-9,13,15,17H,7,10-12H2,1-6H3,(H,22,26)/t15-,17+/m0/s1
• InChIKey: BJVLPZNZCFUFOB-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-((3S*,4R*)-1-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-4-isopropyl-3-pyrrolidinyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.839121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35940343
• LogD (pH = 7.4): 0.95697546
• Log P: 0.97435373
• 摩尔折射率: 103.8707 cm^3
• 极化性: 40.418907 Å^3
• 极化表面积: 74.77 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: 2.52
• LOG S: -4.1
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6