(2S,4R)-N-[2-(dimethylamino)ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 419474
• 分子式: C22H30FN5OS
• 平均质量: 431.5699032
• 单一同位素质量: 431.21550983
• SMILES: N1([C@H](C(=O)NCCN(C)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)F)Sc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C22H30FN5OS/c1-15-10-16(2)26-22(25-15)30-19-12-20(21(29)24-8-9-27(3)4)28(14-19)13-17-6-5-7-18(23)11-17/h5-7,10-11,19-20H,8-9,12-14H2,1-4H3,(H,24,29)/t19-,20+/m1/s1
• InChIKey: MBERJIVROCQVSQ-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(dimethylamino)ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(dimethylamino)ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(dimethylamino)ethyl]-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-1-(3-fluorobenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.607375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.669865
• LogD (pH = 7.4): 1.0977614
• Log P: 2.2933083
• 摩尔折射率: 120.7682 cm^3
• 极化性: 46.340855 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: 3.26
• LOG S: -3.31
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7