(2S,4S)-4-[(4-methylpyrimidin-2-yl)sulfanyl]-1-(naphthalen-2-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 530191
• 分子式: C24H28N4OS
• 平均质量: 420.57032
• 单一同位素质量: 420.19838254
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)Sc1nc(ccn1)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1ccc2c(c1)cccc2)Sc1nccc(n1)C)C
• InChI: InChI=1S/C24H28N4OS/c1-16(2)26-23(29)22-13-21(30-24-25-11-10-17(3)27-24)15-28(22)14-18-8-9-19-6-4-5-7-20(19)12-18/h4-12,16,21-22H,13-15H2,1-3H3,(H,26,29)/t21-,22-/m0/s1
• InChIKey: FVLYDIKJCWKVFG-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(4-methylpyrimidin-2-yl)sulfanyl]-1-(naphthalen-2-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-isopropyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-isopropyl-4-[(4-methyl-2-pyrimidinyl)thio]-1-(2-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.172425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7927454
• LogD (pH = 7.4): 3.421301
• Log P: 3.7634513
• 摩尔折射率: 123.5588 cm^3
• 极化性: 49.091454 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.86
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5