3-methoxy-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 842269
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)CCOC)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: COCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C20H30N2O2/c1-24-13-11-20(23)22-15-18-9-10-19(22)16-21(14-18)12-5-8-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3/t18-,19+/m0/s1
• InChIKey: VDKIKLKOSJFSCD-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-methoxy-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-(3-methoxypropanoyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9518332
• LogD (pH = 7.4): 0.509682
• Log P: 2.3548636
• 摩尔折射率: 97.2522 cm^3
• 极化性: 38.00675 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.12
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7