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

• ChemBase编号: 496433
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1([C@@H]2[C@@H](C(=O)NC3CCOCC3)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1[nH]c(c(n1)C)[C@H]1CN(C[C@@H]1C(=O)NC1CCOCC1)C
• InChI: InChI=1S/C17H28N4O2/c1-4-15-18-11(2)16(20-15)13-9-21(3)10-14(13)17(22)19-12-5-7-23-8-6-12/h12-14H,4-10H2,1-3H3,(H,18,20)(H,19,22)/t13-,14-/m0/s1
• InChIKey: OOFSLNXJQRBIFL-KBPBESRZSA-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-(oxan-4-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methyl-N-(oxan-4-yl)pyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-(tetrahydro-2H-pyran-4-yl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.629547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.481474
• LogD (pH = 7.4): -2.073117
• Log P: -0.5065336
• 摩尔折射率: 89.9226 cm^3
• 极化性: 34.747723 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.18
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4