(2S,4R)-1-(1-benzylpiperidin-4-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 724116
• 分子式: C30H33N5OS2
• 平均质量: 543.74592
• 单一同位素质量: 543.2126527
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)NC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)Cc1ccccc1)Sc1ccccn1
• InChI: InChI=1S/C30H33N5OS2/c1-21-32-26-17-23(10-11-28(26)37-21)33-30(36)27-18-25(38-29-9-5-6-14-31-29)20-35(27)24-12-15-34(16-13-24)19-22-7-3-2-4-8-22/h2-11,14,17,24-25,27H,12-13,15-16,18-20H2,1H3,(H,33,36)/t25-,27+/m1/s1
• InChIKey: LDJJPSBDLFZFEJ-VPUSJEBWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(1-benzylpiperidin-4-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(1-benzylpiperidin-4-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(1-benzyl-4-piperidinyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-pyridinylthio)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.904993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86123985
• LogD (pH = 7.4): 3.0453782
• Log P: 4.798396
• 摩尔折射率: 157.4169 cm^3
• 极化性: 61.797497 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.4
• LOG S: -6.28
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7