N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-3-chloro-4-methoxybenzamide

• ChemBase编号: 660899
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2cc(c(cc2)OC)Cl)C1)C1CC1)CC(=O)N
• Canonical SMILES: COc1ccc(cc1Cl)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)N
• InChI: InChI=1S/C17H22ClN3O3/c1-24-15-5-4-11(6-13(15)18)17(23)20-14-8-21(9-16(19)22)7-12(14)10-2-3-10/h4-6,10,12,14H,2-3,7-9H2,1H3,(H2,19,22)(H,20,23)/t12-,14+/m1/s1
• InChIKey: SCUYDXZWPBUAPT-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-3-chloro-4-methoxybenzamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-3-chloro-4-methoxybenzamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-cyclopropyl-3-pyrrolidinyl]-3-chloro-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.686249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6570624
• LogD (pH = 7.4): 0.72537524
• Log P: 0.8790081
• 摩尔折射率: 91.5574 cm^3
• 极化性: 35.472374 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: 1.51
• LOG S: -3.06
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6