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

• ChemBase编号: 634876
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)CCCOc1cc(OC)ccc1)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)CCCOc1cccc(c1)OC
• InChI: InChI=1S/C20H30N2O3/c1-3-10-22-17-9-8-16(20(22)23)14-21(15-17)11-5-12-25-19-7-4-6-18(13-19)24-2/h4,6-7,13,16-17H,3,5,8-12,14-15H2,1-2H3/t16-,17+/m0/s1
• InChIKey: JDCKEMXYGMQWBR-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(3-methoxyphenoxy)propyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(3-methoxyphenoxy)propyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(3-methoxyphenoxy)propyl]-6-propyl-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): -0.9130491
• LogD (pH = 7.4): 0.580049
• Log P: 2.3735077
• 摩尔折射率: 98.6862 cm^3
• 极化性: 38.739628 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.41
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8