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

• ChemBase编号: 655398
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)N(C)C)C2)C(C)C)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H27N3O3/c1-10(2)14-8-20(9-15(14)18-17(22)19(5)6)16(21)13-7-11(3)23-12(13)4/h7,10,14-15H,8-9H2,1-6H3,(H,18,22)/t14-,15+/m0/s1
• InChIKey: PFFHWKCWROGGPS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-[(3S*,4R*)-1-(2,5-dimethyl-3-furoyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.8548765
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1053888
• LogD (pH = 7.4): 1.105389
• Log P: 1.105389
• 摩尔折射率: 89.7389 cm^3
• 极化性: 33.628338 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.43
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3