N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}propanamide

• ChemBase编号: 747195
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: s1c(nnc1C1CC1)NC(=O)CCN[C@H]1c2c(C[C@H]1O)cccc2
• Canonical SMILES: O=C(Nc1nnc(s1)C1CC1)CCN[C@@H]1[C@H](O)Cc2c1cccc2
• InChI: InChI=1S/C17H20N4O2S/c22-13-9-11-3-1-2-4-12(11)15(13)18-8-7-14(23)19-17-21-20-16(24-17)10-5-6-10/h1-4,10,13,15,18,22H,5-9H2,(H,19,21,23)/t13-,15+/m1/s1
• InChIKey: SLDJBRKLKJAARF-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}propanamide
• IUPAC传统名: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}propanamide
• 别名: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 10.4374895
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3734841
• LogD (pH = 7.4): 0.25439963
• Log P: 1.3642819
• 摩尔折射率: 93.954 cm^3
• 极化性: 35.180984 Å^3
• 极化表面积: 87.14 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: 3
• Log P: 1.46
• LOG S: -2.96
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6