(2R)-1-({4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 818349
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: s1c(NC(=O)c2ccc(CN3[C@@H](C(=O)N)CCC3)cc2)nnc1C1CC1
• Canonical SMILES: NC(=O)[C@H]1CCCN1Cc1ccc(cc1)C(=O)Nc1nnc(s1)C1CC1
• InChI: InChI=1S/C18H21N5O2S/c19-15(24)14-2-1-9-23(14)10-11-3-5-12(6-4-11)16(25)20-18-22-21-17(26-18)13-7-8-13/h3-6,13-14H,1-2,7-10H2,(H2,19,24)(H,20,22,25)/t14-/m1/s1
• InChIKey: FPLJAHCLDXDFIW-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-({4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-({4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• 别名: (2R)-1-(4-{[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]carbonyl}benzyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.666984
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30217108
• LogD (pH = 7.4): 1.3212454
• Log P: 1.6574789
• 摩尔折射率: 101.9717 cm^3
• 极化性: 37.67624 Å^3
• 极化表面积: 101.21 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: 1.26
• LOG S: -2.99
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6