(1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 600428
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCOc1ccc(cc1)OC)CC1CC1
• Canonical SMILES: COc1ccc(cc1)OCCN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C20H28N2O3/c1-24-18-6-8-19(9-7-18)25-11-10-21-13-16-4-5-17(14-21)22(20(16)23)12-15-2-3-15/h6-9,15-17H,2-5,10-14H2,1H3/t16-,17+/m0/s1
• InChIKey: FLXAXCBPEWVRKQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-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): -0.307733
• LogD (pH = 7.4): 1.4617887
• Log P: 2.2147949
• 摩尔折射率: 96.4902 cm^3
• 极化性: 38.011116 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.04
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7