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

• ChemBase编号: 314336
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C[C@@H]([C@@H](NC(=O)COc2cc(OC)ccc2)C1)C1CC1)CC(=O)N
• Canonical SMILES: COc1cccc(c1)OCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)N
• InChI: InChI=1S/C18H25N3O4/c1-24-13-3-2-4-14(7-13)25-11-18(23)20-16-9-21(10-17(19)22)8-15(16)12-5-6-12/h2-4,7,12,15-16H,5-6,8-11H2,1H3,(H2,19,22)(H,20,23)/t15-,16+/m1/s1
• InChIKey: PVGURNIZRACIAW-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9222355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6634647
• LogD (pH = 7.4): -0.2372249
• Log P: -0.062307455
• 摩尔折射率: 92.0442 cm^3
• 极化性: 36.295547 Å^3
• 极化表面积: 93.89 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: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.37
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 8