N-[(3S,4R)-1-(2-methoxypyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 618411
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)c2c(nccc2)OC)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: COc1ncccc1C(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)C)NC(=O)C1CC1
• InChI: InChI=1S/C22H25N3O3/c1-14-5-7-15(8-6-14)18-12-25(13-19(18)24-20(26)16-9-10-16)22(27)17-4-3-11-23-21(17)28-2/h3-8,11,16,18-19H,9-10,12-13H2,1-2H3,(H,24,26)/t18-,19+/m0/s1
• InChIKey: SHCKJJZOXWYKAX-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2-methoxypyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-(2-methoxypyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-[(2-methoxy-3-pyridinyl)carbonyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.122834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.366698
• LogD (pH = 7.4): 2.366761
• Log P: 2.366762
• 摩尔折射率: 106.4616 cm^3
• 极化性: 40.63456 Å^3
• 极化表面积: 71.53 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: 2.14
• LOG S: -3.79
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5