(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2E)-2-methylbut-2-en-1-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 603345
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C/C(=C/C)/C)c1cc(ccc1OC)Cl
• Canonical SMILES: C/C=C(/CN1C[C@@H]2C[C@H]1C(=O)N2c1cc(Cl)ccc1OC)\C
• InChI: InChI=1S/C17H21ClN2O2/c1-4-11(2)9-19-10-13-8-15(19)17(21)20(13)14-7-12(18)5-6-16(14)22-3/h4-7,13,15H,8-10H2,1-3H3/b11-4+/t13-,15-/m0/s1
• InChIKey: XBICWZXXPDYYMF-LABLSJRYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2E)-2-methylbut-2-en-1-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2E)-2-methylbut-2-en-1-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(5-chloro-2-methoxyphenyl)-5-[(2E)-2-methyl-2-buten-1-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.34314
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0394244
• LogD (pH = 7.4): 2.7399065
• Log P: 2.7627735
• 摩尔折射率: 88.195 cm^3
• 极化性: 34.149437 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.51
• LOG S: -2.44
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3