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

• ChemBase编号: 735797
• 分子式: C25H30ClN3O2
• 平均质量: 439.9776
• 单一同位素质量: 439.2026549
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)C1CCN(CC1)CCc1ccccc1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1[C@@H]2CN([C@H](C1=O)C2)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H30ClN3O2/c1-31-24-8-7-20(15-22(24)26)29-21-16-23(25(29)30)28(17-21)19-10-13-27(14-11-19)12-9-18-5-3-2-4-6-18/h2-8,15,19,21,23H,9-14,16-17H2,1H3/t21-,23-/m0/s1
• InChIKey: MLDKMGUCXZMVQU-GMAHTHKFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(3-chloro-4-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: 17.397161
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.80080754
• LogD (pH = 7.4): 1.4091718
• Log P: 3.4414678
• 摩尔折射率: 123.8955 cm^3
• 极化性: 48.408703 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: 4.81
• LOG S: -3.08
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5