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

• ChemBase编号: 794919
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(ccc1)C)CC1CCC1
• Canonical SMILES: Cc1cccc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H27N3O/c1-14-4-2-7-17(20-14)12-21-11-16-8-9-18(13-21)22(19(16)23)10-15-5-3-6-15/h2,4,7,15-16,18H,3,5-6,8-13H2,1H3/t16-,18+/m0/s1
• InChIKey: HOWZGHATMGSEJS-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42919365
• LogD (pH = 7.4): 1.760071
• Log P: 1.892628
• 摩尔折射率: 90.6008 cm^3
• 极化性: 35.6819 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -1.89
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4