(2S,4S)-N-ethyl-4-{[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]amino}-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 751540
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: s1c(nnc1C(C)C)N[C@H]1C[C@H](N(C1)Cc1ccncc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccncc1)Nc1nnc(s1)C(C)C
• InChI: InChI=1S/C18H26N6OS/c1-4-20-16(25)15-9-14(21-18-23-22-17(26-18)12(2)3)11-24(15)10-13-5-7-19-8-6-13/h5-8,12,14-15H,4,9-11H2,1-3H3,(H,20,25)(H,21,23)/t14-,15-/m0/s1
• InChIKey: ULWVDBLSLVINTJ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-{[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]amino}-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[(5-isopropyl-1,3,4-thiadiazol-2-yl)amino]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(5-isopropyl-1,3,4-thiadiazol-2-yl)amino]-1-(pyridin-4-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.4828825
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.25922856
• LogD (pH = 7.4): 1.1691852
• Log P: 1.2090349
• 摩尔折射率: 105.0372 cm^3
• 极化性: 39.27124 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.04
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 7