(2S,4S)-N-cyclopropyl-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 652758
• 分子式: C24H29FN2O3S
• 平均质量: 444.5620632
• 单一同位素质量: 444.18829202
• SMILES: N1([C@H](C(=O)NC2CC2)C[C@@H](C1)Sc1ccc(F)cc1)Cc1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1C[C@H](C[C@H]1C(=O)NC1CC1)Sc1ccc(cc1)F
• InChI: InChI=1S/C24H29FN2O3S/c1-15-22(29-2)11-4-16(23(15)30-3)13-27-14-20(31-19-9-5-17(25)6-10-19)12-21(27)24(28)26-18-7-8-18/h4-6,9-11,18,20-21H,7-8,12-14H2,1-3H3,(H,26,28)/t20-,21-/m0/s1
• InChIKey: CDKPRXVRSZCTIN-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-cyclopropyl-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-cyclopropyl-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-cyclopropyl-1-(2,4-dimethoxy-3-methylbenzyl)-4-[(4-fluorophenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.440134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3117661
• LogD (pH = 7.4): 3.742824
• Log P: 3.9202912
• 摩尔折射率: 122.1346 cm^3
• 极化性: 47.27664 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.54
• LOG S: -4.95
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6