N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 852235
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C(=O)CCCn1ncnc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C19H25N5O3/c1-14(25)22-18-11-23(19(26)4-3-9-24-13-20-12-21-24)10-17(18)15-5-7-16(27-2)8-6-15/h5-8,12-13,17-18H,3-4,9-11H2,1-2H3,(H,22,25)/t17-,18+/m0/s1
• InChIKey: CVLOYYXTWVSFDF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methoxyphenyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.16509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21607132
• LogD (pH = 7.4): -0.21582916
• Log P: -0.21582608
• 摩尔折射率: 112.2249 cm^3
• 极化性: 38.5036 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.36
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7