1-{2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}piperidin-2-one

• ChemBase编号: 398086
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)CN2C(=O)CCCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C22H31N3O3/c1-28-20-9-6-17(7-10-20)12-23-13-18-5-8-19(15-23)25(14-18)22(27)16-24-11-3-2-4-21(24)26/h6-7,9-10,18-19H,2-5,8,11-16H2,1H3/t18-,19+/m0/s1
• InChIKey: ALWAGRKPHWSSIT-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}piperidin-2-one
• 别名: 1-{2-[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 19.429342
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4027147
• LogD (pH = 7.4): 0.3707334
• Log P: 1.1910359
• 摩尔折射率: 108.4031 cm^3
• 极化性: 42.22612 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.64
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5