(1S,5R)-6-(cyclobutylmethyl)-3-[(4-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 714334
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nccc(c1)OC)CC1CCC1
• Canonical SMILES: COc1ccnc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H27N3O2/c1-24-18-7-8-20-16(9-18)12-21-11-15-5-6-17(13-21)22(19(15)23)10-14-3-2-4-14/h7-9,14-15,17H,2-6,10-13H2,1H3/t15-,17+/m0/s1
• InChIKey: XOHFINXCYSCLEW-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(4-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(4-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5737018
• LogD (pH = 7.4): 1.5517906
• Log P: 1.6035864
• 摩尔折射率: 92.4725 cm^3
• 极化性: 36.431206 Å^3
• 极化表面积: 45.67 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: 1.82
• LOG S: -3.16
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5