(1S,5R)-3-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 545115
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)CC1=Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)CC1=Cc2c(OC1)ccc(c2)OC
• InChI: InChI=1S/C21H30N2O3/c1-24-8-7-23-13-16-3-4-19(23)14-22(11-16)12-17-9-18-10-20(25-2)5-6-21(18)26-15-17/h5-6,9-10,16,19H,3-4,7-8,11-15H2,1-2H3/t16-,19+/m0/s1
• InChIKey: LMOXXCNDPVXWEZ-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(6-methoxy-2H-chromen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4268026
• LogD (pH = 7.4): 0.09416449
• Log P: 2.0606132
• 摩尔折射率: 104.5561 cm^3
• 极化性: 40.695534 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.22
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6