N-[(3R,4S)-1-(carbamoylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-2-(propan-2-yloxy)acetamide

• ChemBase编号: 753411
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C[C@@H]([C@@H](NC(=O)COC(C)C)C1)c1cc(OC)ccc1)CC(=O)N
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1NC(=O)COC(C)C)CC(=O)N
• InChI: InChI=1S/C18H27N3O4/c1-12(2)25-11-18(23)20-16-9-21(10-17(19)22)8-15(16)13-5-4-6-14(7-13)24-3/h4-7,12,15-16H,8-11H2,1-3H3,(H2,19,22)(H,20,23)/t15-,16+/m1/s1
• InChIKey: BBUYUMGUXLNSHK-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-2-(propan-2-yloxy)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-2-isopropoxyacetamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-(3-methoxyphenyl)-3-pyrrolidinyl]-2-isopropoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.914434
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9062472
• LogD (pH = 7.4): -0.1415788
• Log P: -0.11400747
• 摩尔折射率: 94.4505 cm^3
• 极化性: 37.028976 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: 0.7
• LOG S: -2.35
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 8