2-(benzyloxy)-N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]acetamide

• ChemBase编号: 622032
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C[C@@H]([C@@H](NC(=O)COCc2ccccc2)C1)C1CC1)CC(=O)N
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)N)COCc1ccccc1
• InChI: InChI=1S/C18H25N3O3/c19-17(22)10-21-8-15(14-6-7-14)16(9-21)20-18(23)12-24-11-13-4-2-1-3-5-13/h1-5,14-16H,6-12H2,(H2,19,22)(H,20,23)/t15-,16+/m1/s1
• InChIKey: JWXFXPRMADAKII-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.249514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4723455
• LogD (pH = 7.4): -0.04610469
• Log P: 0.1288118
• 摩尔折射率: 90.6849 cm^3
• 极化性: 35.60949 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.4
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8