(2S,4R)-1-benzyl-N-[2-(dimethylamino)ethyl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 506319
• 分子式: C21H29N5OS
• 平均质量: 399.55286
• 单一同位素质量: 399.20928157
• SMILES: N1([C@H](C(=O)NCCN(C)C)C[C@H](C1)Sc1nc(ccn1)C)Cc1ccccc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)Sc1nccc(n1)C)C
• InChI: InChI=1S/C21H29N5OS/c1-16-9-10-23-21(24-16)28-18-13-19(20(27)22-11-12-25(2)3)26(15-18)14-17-7-5-4-6-8-17/h4-10,18-19H,11-15H2,1-3H3,(H,22,27)/t18-,19+/m1/s1
• InChIKey: IOVVIPVHJCUJKI-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-benzyl-N-[2-(dimethylamino)ethyl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-benzyl-N-[2-(dimethylamino)ethyl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-benzyl-N-[2-(dimethylamino)ethyl]-4-[(4-methyl-2-pyrimidinyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.1955805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5192978
• LogD (pH = 7.4): 0.68708986
• Log P: 2.019236
• 摩尔折射率: 115.9603 cm^3
• 极化性: 44.923374 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 2.62
• LOG S: -2.77
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7