(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 429142
• 分子式: C30H28FN5OS
• 平均质量: 525.6396232
• 单一同位素质量: 525.19985976
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(Cc2c3c(ncc2)cccc3)C1)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccnc2c1cccc2)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C30H28FN5OS/c31-22-7-5-6-20(16-22)12-14-33-29(37)28-17-23(38-30-34-26-10-3-4-11-27(26)35-30)19-36(28)18-21-13-15-32-25-9-2-1-8-24(21)25/h1-11,13,15-16,23,28H,12,14,17-19H2,(H,33,37)(H,34,35)/t23-,28+/m1/s1
• InChIKey: GHZFUKXEVBTZAF-LXFBAYGMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-N-[2-(3-fluorophenyl)ethyl]-1-(4-quinolinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.436402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9954433
• LogD (pH = 7.4): 4.7602
• Log P: 5.397945
• 摩尔折射率: 148.6285 cm^3
• 极化性: 59.931023 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.48
• LOG S: -7.17
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8