(2S,4S)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-(9H-fluoren-2-ylmethyl)-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 373477
• 分子式: C33H33FN4OS
• 平均质量: 552.7047232
• 单一同位素质量: 552.23591092
• SMILES: N1([C@H](C(=O)NCCc2cc(F)ccc2)C[C@H](Sc2nc(cc(n2)C)C)C1)Cc1cc2c(c3c(C2)cccc3)cc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc2c(c1)Cc1c2cccc1)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C33H33FN4OS/c1-21-14-22(2)37-33(36-21)40-28-18-31(32(39)35-13-12-23-6-5-8-27(34)16-23)38(20-28)19-24-10-11-30-26(15-24)17-25-7-3-4-9-29(25)30/h3-11,14-16,28,31H,12-13,17-20H2,1-2H3,(H,35,39)/t28-,31-/m0/s1
• InChIKey: BTCGHOIXDZWODT-IZEXYCQBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-(9H-fluoren-2-ylmethyl)-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-(9H-fluoren-2-ylmethyl)-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-1-(9H-fluoren-2-ylmethyl)-N-[2-(3-fluorophenyl)ethyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.700291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2349067
• LogD (pH = 7.4): 5.7904334
• Log P: 6.0535717
• 摩尔折射率: 160.9321 cm^3
• 极化性: 62.712646 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 6.65
• LOG S: -8.05
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8