(2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-N,N-dimethyl-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 498511
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: N1([C@H](C(=O)N(C)C)C[C@H](C1)Sc1ncccc1)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1C[C@@H](C[C@H]1C(=O)N(C)C)Sc1ccccn1
• InChI: InChI=1S/C22H29N3O2S/c1-15-11-20(27-5)16(2)10-17(15)13-25-14-18(12-19(25)22(26)24(3)4)28-21-8-6-7-9-23-21/h6-11,18-19H,12-14H2,1-5H3/t18-,19+/m1/s1
• InChIKey: YGXHLTFCDCYVFT-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-N,N-dimethyl-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-N,N-dimethyl-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(4-methoxy-2,5-dimethylbenzyl)-N,N-dimethyl-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): 1.4361757
• LogD (pH = 7.4): 3.131188
• Log P: 3.5835786
• 摩尔折射率: 116.3383 cm^3
• 极化性: 44.869244 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 3.73
• LOG S: -3.13
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5