(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 410533
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1([C@@H]2[C@@H](C(=O)NCc3ncccc3)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)NCc1ccccn1)C)C
• InChI: InChI=1S/C18H25N5O/c1-4-16-21-12(2)17(22-16)14-10-23(3)11-15(14)18(24)20-9-13-7-5-6-8-19-13/h5-8,14-15H,4,9-11H2,1-3H3,(H,20,24)(H,21,22)/t14-,15-/m0/s1
• InChIKey: RHKIDPDMQHCFTG-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.077556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.867974
• LogD (pH = 7.4): -1.4590799
• Log P: 0.12055285
• 摩尔折射率: 93.3806 cm^3
• 极化性: 36.101273 Å^3
• 极化表面积: 73.91 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: 2
• Log P: -0.65
• LOG S: -1.04
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5