{2-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}urea

• ChemBase编号: 837621
• 分子式: C11H21N3O3
• 平均质量: 243.30274
• 单一同位素质量: 243.15829155
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C(=O)CNC(=O)N
• Canonical SMILES: NC(=O)NCC(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C11H21N3O3/c1-7(2)11(17)6-14(5-8(11)3)9(15)4-13-10(12)16/h7-8,17H,4-6H2,1-3H3,(H3,12,13,16)/t8-,11-/m1/s1
• InChIKey: VGVUSFGERDPYPQ-LDYMZIIASA-N

名称和登记号

名称

• IUPAC标准名: {2-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-2-oxoethylurea
• 别名: N-{2-[(3R*,4R*)-3-hydroxy-3-isopropyl-4-methyl-1-pyrrolidinyl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.923615
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1162697
• LogD (pH = 7.4): -1.1162698
• Log P: -1.1162697
• 摩尔折射率: 62.6486 cm^3
• 极化性: 24.506662 Å^3
• 极化表面积: 95.66 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: 3
• Log P: -0.8
• LOG S: -1.6
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3