N-[(3R,4S)-1-(carbamoylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxy-5-methylbenzamide

• ChemBase编号: 494235
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)N)C(C)C)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N[C@H]1CN(C[C@@H]1C(C)C)CC(=O)N)C
• InChI: InChI=1S/C18H27N3O3/c1-11(2)14-8-21(10-17(19)22)9-15(14)20-18(23)13-7-12(3)5-6-16(13)24-4/h5-7,11,14-15H,8-10H2,1-4H3,(H2,19,22)(H,20,23)/t14-,15+/m1/s1
• InChIKey: JQWXWRHAXRMDOI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxy-5-methylbenzamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-isopropylpyrrolidin-3-yl]-2-methoxy-5-methylbenzamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-isopropyl-3-pyrrolidinyl]-2-methoxy-5-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.279896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32239267
• LogD (pH = 7.4): 1.0861796
• Log P: 1.2521107
• 摩尔折射率: 93.596 cm^3
• 极化性: 36.031837 Å^3
• 极化表面积: 84.66 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: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.77
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6