(3R,4R)-1-(4-methoxybenzoyl)-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrrolidin-3-ol

• ChemBase编号: 355904
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@H]([C@@H](C1)O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C18H26N2O4/c1-24-15-8-2-12(3-9-15)18(23)20-10-16(17(22)11-20)19-13-4-6-14(21)7-5-13/h2-3,8-9,13-14,16-17,19,21-22H,4-7,10-11H2,1H3/t13-,14-,16-,17-/m1/s1
• InChIKey: WRWLJSCEJOLGNF-MUIFIZLQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-methoxybenzoyl)-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(4-methoxybenzoyl)-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrrolidin-3-ol
• 别名: (3R*,4R*)-4-[(trans-4-hydroxycyclohexyl)amino]-1-(4-methoxybenzoyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.13779
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6831758
• LogD (pH = 7.4): -1.3378499
• Log P: 0.41962275
• 摩尔折射率: 90.4648 cm^3
• 极化性: 35.4208 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.33
• LOG S: -2.67
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4