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

• ChemBase编号: 394457
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1nccc(c1)OC)CC1CCC1
• Canonical SMILES: COc1ccnc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H29N3O/c1-23-19-7-8-20-17(9-19)13-21-10-16-5-6-18(14-21)22(12-16)11-15-3-2-4-15/h7-9,15-16,18H,2-6,10-14H2,1H3/t16-,18+/m0/s1
• InChIKey: CDQPULWVWBDBFI-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(4-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(4-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(4-methoxy-2-pyridinyl)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): -1.2703279
• LogD (pH = 7.4): 0.81916285
• Log P: 2.2631226
• 摩尔折射率: 92.7993 cm^3
• 极化性: 36.75856 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: 2.33
• LOG S: -2.48
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5