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

• ChemBase编号: 666175
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C(=O)CCc1cnccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CCc1cccnc1
• InChI: InChI=1S/C21H25N3O3/c1-15(25)23-20-14-24(21(26)10-5-16-4-3-11-22-12-16)13-19(20)17-6-8-18(27-2)9-7-17/h3-4,6-9,11-12,19-20H,5,10,13-14H2,1-2H3,(H,23,25)/t19-,20+/m0/s1
• InChIKey: UVFATFJOFNVXPT-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.281636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8119091
• LogD (pH = 7.4): 0.9024986
• Log P: 0.9038208
• 摩尔折射率: 102.3601 cm^3
• 极化性: 39.80232 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.83
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6