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

• ChemBase编号: 518882
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: COc1cccc(c1)CC(=O)N1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C17H22N2O3/c1-22-15-7-2-4-12(8-15)9-16(20)19-10-13-5-3-6-14(11-19)18-17(13)21/h2,4,7-8,13-14H,3,5-6,9-11H2,1H3,(H,18,21)/t13-,14+/m1/s1
• InChIKey: NOKNYSQVHCLRDC-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.02582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0722946
• LogD (pH = 7.4): 1.0722946
• Log P: 1.0722947
• 摩尔折射率: 82.6934 cm^3
• 极化性: 32.22873 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.9
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3