1-[(2S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase编号: 348378
• 分子式: C26H34ClN5OS
• 平均质量: 500.09906
• 单一同位素质量: 499.21725941
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)C/C(=C/c1ccccc1)/Cl
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1C/C(=C/c1ccccc1)/Cl)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C26H34ClN5OS/c1-19-14-20(2)29-26(28-19)34-23-16-24(25(33)31-11-7-10-30(3)12-13-31)32(18-23)17-22(27)15-21-8-5-4-6-9-21/h4-6,8-9,14-15,23-24H,7,10-13,16-18H2,1-3H3/b22-15-/t23-,24+/m1/s1
• InChIKey: IWOCVKNFZWSUAC-ZYBMPSBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-L-prolyl}-4-methyl-1,4-diazepane

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.47
• LOG S: -3.51
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.30944562
• LogD (pH = 7.4): 2.4706903
• Log P: 3.109396
• 摩尔折射率: 143.3797 cm^3
• 极化性: 54.982143 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 5