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

• ChemBase编号: 546415
• 分子式: C27H28N4O3S
• 平均质量: 488.60122
• 单一同位素质量: 488.18821178
• SMILES: N1([C@H](C(=O)N(Cc2nocc2)C)C[C@H](C1)Sc1ncccc1)Cc1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CN1C[C@@H](C[C@H]1C(=O)N(Cc1ccon1)C)Sc1ccccn1)cccc2
• InChI: InChI=1S/C27H28N4O3S/c1-30(16-20-12-14-34-29-20)27(32)24-15-21(35-26-9-5-6-13-28-26)17-31(24)18-23-22-8-4-3-7-19(22)10-11-25(23)33-2/h3-14,21,24H,15-18H2,1-2H3/t21-,24+/m1/s1
• InChIKey: LSTJIJRYARXYMB-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2-methoxynaphthalen-1-yl)methyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2-methoxynaphthalen-1-yl)methyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-(3-isoxazolylmethyl)-1-[(2-methoxy-1-naphthyl)methyl]-N-methyl-4-(2-pyridinylthio)-L-prolinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7091429
• LogD (pH = 7.4): 3.353295
• Log P: 3.716703
• 摩尔折射率: 138.2385 cm^3
• 极化性: 54.416424 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.44
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7