(3R,4R)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carboxamide

• ChemBase编号: 856681
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: c1([C@@H]2[C@@H](C(=O)NCc3nnc(s3)CC)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nnc(s1)CNC(=O)[C@H]1CN(C[C@@H]1c1[nH]c(nc1C)CC)C
• InChI: InChI=1S/C17H26N6OS/c1-5-13-19-10(3)16(20-13)11-8-23(4)9-12(11)17(24)18-7-15-22-21-14(6-2)25-15/h11-12H,5-9H2,1-4H3,(H,18,24)(H,19,20)/t11-,12-/m0/s1
• InChIKey: HPSDPPXSAJOORG-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.166448
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.991297
• LogD (pH = 7.4): -1.5675994
• Log P: -0.0714335
• 摩尔折射率: 99.7855 cm^3
• 极化性: 37.55743 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.76
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6