(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(furan-3-ylmethyl)-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 547928
• 分子式: C24H25N5O2S
• 平均质量: 447.5526
• 单一同位素质量: 447.17289607
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ncccc1)C(=O)N(Cc1cocc1)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccn1)Sc1nc2c([nH]1)cccc2)N(Cc1cocc1)C
• InChI: InChI=1S/C24H25N5O2S/c1-28(13-17-9-11-31-16-17)23(30)22-12-19(15-29(22)14-18-6-4-5-10-25-18)32-24-26-20-7-2-3-8-21(20)27-24/h2-11,16,19,22H,12-15H2,1H3,(H,26,27)/t19-,22+/m1/s1
• InChIKey: IPAXJIUMJUNMTB-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(furan-3-ylmethyl)-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(furan-3-ylmethyl)-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-N-(3-furylmethyl)-N-methyl-1-(2-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1444023
• LogD (pH = 7.4): 3.0013123
• Log P: 3.0366483
• 摩尔折射率: 124.4668 cm^3
• 极化性: 49.60012 Å^3
• 极化表面积: 78.26 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: 1
• Log P: 3.17
• LOG S: -4.06
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 7