(2S,4R)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1-{[4-(propan-2-yl)phenyl]methyl}-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 508328
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: N1([C@H](C(=O)N(Cc2nocc2)C)C[C@H](C1)Sc1ncccc1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1)C(C)C)Sc1ccccn1)N(Cc1nocc1)C
• InChI: InChI=1S/C25H30N4O2S/c1-18(2)20-9-7-19(8-10-20)15-29-17-22(32-24-6-4-5-12-26-24)14-23(29)25(30)28(3)16-21-11-13-31-27-21/h4-13,18,22-23H,14-17H2,1-3H3/t22-,23+/m1/s1
• InChIKey: NOGKIDQFVFZOMU-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1-{[4-(propan-2-yl)phenyl]methyl}-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(4-isopropylphenyl)methyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(4-isopropylbenzyl)-N-(3-isoxazolylmethyl)-N-methyl-4-(2-pyridinylthio)-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3257976
• LogD (pH = 7.4): 3.8735113
• Log P: 4.1299067
• 摩尔折射率: 129.5159 cm^3
• 极化性: 49.840652 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 3.97
• LOG S: -3.85
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7