(2S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-N,N-dimethyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 401342
• 分子式: C21H25ClN4OS
• 平均质量: 416.9674
• 单一同位素质量: 416.14376012
• SMILES: N1([C@H](C(=O)N(C)C)C[C@H](C1)Sc1nc(ccn1)C)C/C(=C/c1ccccc1)/Cl
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1C[C@@H](C[C@H]1C(=O)N(C)C)Sc1nccc(n1)C
• InChI: InChI=1S/C21H25ClN4OS/c1-15-9-10-23-21(24-15)28-18-12-19(20(27)25(2)3)26(14-18)13-17(22)11-16-7-5-4-6-8-16/h4-11,18-19H,12-14H2,1-3H3/b17-11-/t18-,19+/m1/s1
• InChIKey: AFZOQDXMZDMIFD-JAHOTQIWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-N,N-dimethyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-N,N-dimethyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-N,N-dimethyl-4-[(4-methyl-2-pyrimidinyl)thio]-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.559568
• LogD (pH = 7.4): 3.0588286
• Log P: 3.0709465
• 摩尔折射率: 117.8727 cm^3
• 极化性: 45.054264 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.72
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6