(1S,5R)-6-(cyclobutylmethyl)-3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 522984
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1([C@H]2CN(Cc3c(c(c(cn3)C)OC)C)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: COc1c(C)cnc(c1C)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H33N3O/c1-15-9-22-20(16(2)21(15)25-3)14-23-10-18-7-8-19(13-23)24(12-18)11-17-5-4-6-17/h9,17-19H,4-8,10-14H2,1-3H3/t18-,19+/m0/s1
• InChIKey: GGWQCWURNNBCPR-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.77814025
• LogD (pH = 7.4): 1.7987632
• Log P: 3.2899652
• 摩尔折射率: 102.8817 cm^3
• 极化性: 40.29367 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.47
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5