(1S,5R)-3-[2-(4-phenylphenyl)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 406479
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: N1(C(=O)Cc2ccc(c3ccccc3)cc2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H](C1)C(=O)N2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H24N2O2/c25-21(24-14-19-7-4-8-20(15-24)23-22(19)26)13-16-9-11-18(12-10-16)17-5-2-1-3-6-17/h1-3,5-6,9-12,19-20H,4,7-8,13-15H2,(H,23,26)/t19-,20+/m1/s1
• InChIKey: GRZZJMAGTYRNPP-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(4-phenylphenyl)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[2-(4-phenylphenyl)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-(biphenyl-4-ylacetyl)-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.487202
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8771913
• LogD (pH = 7.4): 2.8771913
• Log P: 2.8771913
• 摩尔折射率: 101.3664 cm^3
• 极化性: 40.671455 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.81
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3