N-[(3S,4R)-4-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 707503
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC)Cc1ncccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccccn1
• InChI: InChI=1S/C19H23N3O2/c1-14(23)21-19-13-22(11-16-5-3-4-10-20-16)12-18(19)15-6-8-17(24-2)9-7-15/h3-10,18-19H,11-13H2,1-2H3,(H,21,23)/t18-,19+/m0/s1
• InChIKey: GZSBLTUXBUKIOC-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.3736105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65124494
• LogD (pH = 7.4): 0.9228016
• Log P: 1.2039629
• 摩尔折射率: 92.8564 cm^3
• 极化性: 36.43436 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.2
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5