(1S,5R)-3-(naphthalen-1-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 434906
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1c2c(ccc1)cccc2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H26N2O/c1-2-12-23-19-11-10-18(21(23)24)14-22(15-19)13-17-8-5-7-16-6-3-4-9-20(16)17/h3-9,18-19H,2,10-15H2,1H3/t18-,19+/m0/s1
• InChIKey: YRDWFMPINBOEPX-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(naphthalen-1-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(naphthalen-1-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1-naphthylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.129141
• LogD (pH = 7.4): 2.88598
• Log P: 3.5411193
• 摩尔折射率: 97.8682 cm^3
• 极化性: 39.438072 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.86
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4