(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 439216
• 分子式: C25H30ClN3O2
• 平均质量: 439.9776
• 单一同位素质量: 439.2026549
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C1CCN(CC1)CCc1ccccc1)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C1CCN(CC1)CCc1ccccc1)Cl
• InChI: InChI=1S/C25H30ClN3O2/c1-31-24-8-7-19(26)15-22(24)29-21-16-23(25(29)30)28(17-21)20-10-13-27(14-11-20)12-9-18-5-3-2-4-6-18/h2-8,15,20-21,23H,9-14,16-17H2,1H3/t21-,23-/m0/s1
• InChIKey: YBQLUAJONBVKMD-GMAHTHKFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(5-chloro-2-methoxyphenyl)-5-[1-(2-phenylethyl)-4-piperidinyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.34436
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.57234395
• LogD (pH = 7.4): 1.4379147
• Log P: 3.4414678
• 摩尔折射率: 123.8955 cm^3
• 极化性: 48.38381 Å^3
• 极化表面积: 36.02 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: 4.97
• LOG S: -3.04
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5