(2S,4S)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[2-(3-fluorophenyl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 324021
• 分子式: C27H31FN4OS
• 平均质量: 478.6246432
• 单一同位素质量: 478.22026085
• SMILES: N1([C@H](C(=O)NCCc2cc(F)ccc2)C[C@H](Sc2nc(cc(n2)C)C)C1)Cc1cc(ccc1)C
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1cccc(c1)C)Sc1nc(C)cc(n1)C)NCCc1cccc(c1)F
• InChI: InChI=1S/C27H31FN4OS/c1-18-6-4-8-22(12-18)16-32-17-24(34-27-30-19(2)13-20(3)31-27)15-25(32)26(33)29-11-10-21-7-5-9-23(28)14-21/h4-9,12-14,24-25H,10-11,15-17H2,1-3H3,(H,29,33)/t24-,25-/m0/s1
• InChIKey: URXQVUCBVWKZPI-DQEYMECFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.717341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0104933
• LogD (pH = 7.4): 4.5509944
• Log P: 4.8012195
• 摩尔折射率: 137.1579 cm^3
• 极化性: 52.481724 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.21
• LOG S: -6.31
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8