(2S,4R)-N-[2-(dimethylamino)ethyl]-1-(9H-fluoren-2-ylmethyl)-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 349677
• 分子式: C28H33N5OS
• 平均质量: 487.65952
• 单一同位素质量: 487.2405817
• SMILES: N1([C@H](C(=O)NCCN(C)C)C[C@H](C1)Sc1nc(ccn1)C)Cc1cc2c(c3c(C2)cccc3)cc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)Cc1c2cccc1)Sc1nccc(n1)C)C
• InChI: InChI=1S/C28H33N5OS/c1-19-10-11-30-28(31-19)35-23-16-26(27(34)29-12-13-32(2)3)33(18-23)17-20-8-9-25-22(14-20)15-21-6-4-5-7-24(21)25/h4-11,14,23,26H,12-13,15-18H2,1-3H3,(H,29,34)/t23-,26+/m1/s1
• InChIKey: PLKJTIDOSGAYFJ-BVAGGSTKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(dimethylamino)ethyl]-1-(9H-fluoren-2-ylmethyl)-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(dimethylamino)ethyl]-1-(9H-fluoren-2-ylmethyl)-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(dimethylamino)ethyl]-1-(9H-fluoren-2-ylmethyl)-4-[(4-methyl-2-pyrimidinyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.19671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.89089537
• LogD (pH = 7.4): 2.3963838
• Log P: 3.7850099
• 摩尔折射率: 144.7757 cm^3
• 极化性: 56.93956 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: 4.55
• LOG S: -4.91
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7