(2S,4R)-N-(furan-3-ylmethyl)-4-[(4-methoxyphenyl)sulfanyl]-N-methyl-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 319807
• 分子式: C28H29N3O3S
• 平均质量: 487.61316
• 单一同位素质量: 487.1929628
• SMILES: N1([C@H](C(=O)N(Cc2cocc2)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c2c(ncc1)cccc2
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N(Cc1cocc1)C)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C28H29N3O3S/c1-30(16-20-12-14-34-19-20)28(32)27-15-24(35-23-9-7-22(33-2)8-10-23)18-31(27)17-21-11-13-29-26-6-4-3-5-25(21)26/h3-14,19,24,27H,15-18H2,1-2H3/t24-,27+/m1/s1
• InChIKey: BOMWVHSOMFXWKA-SQHAQQRYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(furan-3-ylmethyl)-4-[(4-methoxyphenyl)sulfanyl]-N-methyl-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(furan-3-ylmethyl)-4-[(4-methoxyphenyl)sulfanyl]-N-methyl-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-(3-furylmethyl)-4-[(4-methoxyphenyl)thio]-N-methyl-1-(4-quinolinylmethyl)-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7613827
• LogD (pH = 7.4): 3.5234618
• Log P: 4.202324
• 摩尔折射率: 139.1466 cm^3
• 极化性: 55.30347 Å^3
• 极化表面积: 58.81 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: 4.65
• LOG S: -3.65
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7