1-[(3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 615590
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: N1(C(=O)c2c(nc(cc2)OC)OC)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C18H28N4O4/c1-11(2)13-9-22(10-14(13)19-18(24)21(3)4)17(23)12-7-8-15(25-5)20-16(12)26-6/h7-8,11,13-14H,9-10H2,1-6H3,(H,19,24)/t13-,14+/m0/s1
• InChIKey: CSGXPGRNLHMKAA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[(2,6-dimethoxypyridin-3-yl)carbonyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.521964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2219176
• LogD (pH = 7.4): 1.2219208
• Log P: 1.221921
• 摩尔折射率: 98.3226 cm^3
• 极化性: 37.400932 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.88
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5