N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(3S)-3-acetamidopyrrolidin-1-yl]propanamide

• ChemBase编号: 654640
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: s1c(nnc1C1CC1)NC(=O)CCN1C[C@@H](NC(=O)C)CC1
• Canonical SMILES: O=C(Nc1nnc(s1)C1CC1)CCN1CC[C@@H](C1)NC(=O)C
• InChI: InChI=1S/C14H21N5O2S/c1-9(20)15-11-4-6-19(8-11)7-5-12(21)16-14-18-17-13(22-14)10-2-3-10/h10-11H,2-8H2,1H3,(H,15,20)(H,16,18,21)/t11-/m0/s1
• InChIKey: NEBKDTRYWYXCHG-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(3S)-3-acetamidopyrrolidin-1-yl]propanamide
• IUPAC传统名: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(3S)-3-acetamidopyrrolidin-1-yl]propanamide
• 别名: 3-[(3S)-3-(acetylamino)pyrrolidin-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.4304085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.431785
• LogD (pH = 7.4): -0.75191754
• Log P: -0.32831088
• 摩尔折射率: 85.654 cm^3
• 极化性: 31.844648 Å^3
• 极化表面积: 87.22 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: 0.09
• LOG S: -2.94
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6