(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 505628
• 分子式: C32H37N5OS2
• 平均质量: 571.79908
• 单一同位素质量: 571.24395283
• SMILES: N1([C@H](C(=O)N(Cc2sc3c(c2)cccc3)C)C[C@H](C1)Sc1ncccn1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C1CCN(CC1)CCc1ccccc1)Sc1ncccn1)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C32H37N5OS2/c1-35(22-27-20-25-10-5-6-11-30(25)39-27)31(38)29-21-28(40-32-33-15-7-16-34-32)23-37(29)26-13-18-36(19-14-26)17-12-24-8-3-2-4-9-24/h2-11,15-16,20,26,28-29H,12-14,17-19,21-23H2,1H3/t28-,29+/m1/s1
• InChIKey: SWTHAPKJHARKBR-WDYNHAJCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-(1-benzothien-2-ylmethyl)-N-methyl-1-[1-(2-phenylethyl)-4-piperidinyl]-4-(2-pyrimidinylthio)-L-prolinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2409997
• LogD (pH = 7.4): 3.1474464
• Log P: 5.141302
• 摩尔折射率: 166.1893 cm^3
• 极化性: 65.50545 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.37
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 9