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

• ChemBase编号: 330585
• 分子式: C20H29N5OS2
• 平均质量: 419.60716
• 单一同位素质量: 419.18135257
• SMILES: N1([C@H](C(=O)NCCN(C)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1cscc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](CN1Cc1cscc1)Sc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C20H29N5OS2/c1-14-9-15(2)23-20(22-14)28-17-10-18(19(26)21-6-7-24(3)4)25(12-17)11-16-5-8-27-13-16/h5,8-9,13,17-18H,6-7,10-12H2,1-4H3,(H,21,26)/t17-,18+/m1/s1
• InChIKey: CNQBSUDEIFJCSH-MSOLQXFVSA-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-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(dimethylamino)ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(dimethylamino)ethyl]-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-1-(3-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.100411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.349212
• LogD (pH = 7.4): 0.6774879
• Log P: 1.9310483
• 摩尔折射率: 117.6576 cm^3
• 极化性: 45.337734 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: 2.77
• LOG S: -3.07
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7