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

• ChemBase编号: 758268
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)CCN2C(=O)CCC2)[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)CCN1CCCC1=O
• InChI: InChI=1S/C22H31N3O3/c1-28-20-8-5-17(6-9-20)13-23-14-18-4-7-19(16-23)25(15-18)22(27)10-12-24-11-2-3-21(24)26/h5-6,8-9,18-19H,2-4,7,10-16H2,1H3/t18-,19+/m0/s1
• InChIKey: NSLVSBSVHTVQSP-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6339854
• LogD (pH = 7.4): 0.14000253
• Log P: 0.9834799
• 摩尔折射率: 108.5015 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.31
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6