1-(2-{[(3R,4R)-4-hydroxy-1-(4-methoxybenzoyl)pyrrolidin-3-yl]amino}ethyl)imidazolidin-2-one

• ChemBase编号: 517261
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@H]([C@@H](C1)O)NCCN1C(=O)NCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)O)NCCN1CCNC1=O
• InChI: InChI=1S/C17H24N4O4/c1-25-13-4-2-12(3-5-13)16(23)21-10-14(15(22)11-21)18-6-8-20-9-7-19-17(20)24/h2-5,14-15,18,22H,6-11H2,1H3,(H,19,24)/t14-,15-/m1/s1
• InChIKey: IWAWSAUWOPKKKM-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(3R,4R)-4-hydroxy-1-(4-methoxybenzoyl)pyrrolidin-3-yl]amino}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{[(3R,4R)-4-hydroxy-1-(4-methoxybenzoyl)pyrrolidin-3-yl]amino}ethyl)imidazolidin-2-one
• 别名: 1-(2-{[(3R*,4R*)-4-hydroxy-1-(4-methoxybenzoyl)-3-pyrrolidinyl]amino}ethyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.648026
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7250993
• LogD (pH = 7.4): -2.0146437
• Log P: -1.0287848
• 摩尔折射率: 91.6758 cm^3
• 极化性: 35.347614 Å^3
• 极化表面积: 94.14 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: 5
• 质子供体: 3
• Log P: -1.01
• LOG S: -2.19
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 6