(1S,5R)-6-(cyclobutylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 654157
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1([C@H]2CN(Cc3cc(c(c(c3)OC)OC)OC)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: COc1c(OC)cc(cc1OC)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H34N2O3/c1-25-20-9-18(10-21(26-2)22(20)27-3)12-23-11-17-7-8-19(15-23)24(14-17)13-16-5-4-6-16/h9-10,16-17,19H,4-8,11-15H2,1-3H3/t17-,19+/m0/s1
• InChIKey: LOHYLCMAOFYRPZ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(3,4,5-trimethoxybenzyl)-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): -0.44569436
• LogD (pH = 7.4): 1.5871423
• Log P: 3.0839806
• 摩尔折射率: 108.4048 cm^3
• 极化性: 42.688545 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.48
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7