N-[(3R,4S)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-(methylsulfanyl)propanamide

• ChemBase编号: 465044
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCSC)C1)C1CC1)Cc1ccncc1
• Canonical SMILES: CSCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccncc1
• InChI: InChI=1S/C17H25N3OS/c1-22-9-6-17(21)19-16-12-20(11-15(16)14-2-3-14)10-13-4-7-18-8-5-13/h4-5,7-8,14-16H,2-3,6,9-12H2,1H3,(H,19,21)/t15-,16+/m1/s1
• InChIKey: LOCIFCBRQBVDEP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-(methylsulfanyl)propanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(4-pyridinylmethyl)-3-pyrrolidinyl]-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.533888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2655401
• LogD (pH = 7.4): 0.50689495
• Log P: 1.4723635
• 摩尔折射率: 91.249 cm^3
• 极化性: 35.861908 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 0.87
• LOG S: -0.97
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7