(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-[2-(dimethylamino)ethyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 720403
• 分子式: C23H30N4OS
• 平均质量: 410.5755
• 单一同位素质量: 410.2140326
• SMILES: N1([C@H](C(=O)NCCN(C)C)C[C@H](C1)Sc1ncccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)Sc1ccccn1)C
• InChI: InChI=1S/C23H30N4OS/c1-26(2)12-11-25-23(28)21-15-20(29-22-9-5-6-10-24-22)16-27(21)19-13-17-7-3-4-8-18(17)14-19/h3-10,19-21H,11-16H2,1-2H3,(H,25,28)/t20-,21+/m1/s1
• InChIKey: LQVTZYOCSZMEHB-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-[2-(dimethylamino)ethyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-[2-(dimethylamino)ethyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2-pyridinylthio)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.388185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4101808
• LogD (pH = 7.4): 1.0964305
• Log P: 2.8976922
• 摩尔折射率: 120.6499 cm^3
• 极化性: 46.841526 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.58
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6