1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 776618
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(C(=O)Cc2cnccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)Cc1cccnc1
• InChI: InChI=1S/C19H27N3O/c23-19(9-16-5-2-8-20-10-16)22-13-17-6-7-18(14-22)21(12-17)11-15-3-1-4-15/h2,5,8,10,15,17-18H,1,3-4,6-7,9,11-14H2/t17-,18-/m1/s1
• InChIKey: QEACDMYECXJOCJ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyridin-3-yl)ethanone
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(pyridin-3-ylacetyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7610582
• LogD (pH = 7.4): -0.348323
• Log P: 1.6760828
• 摩尔折射率: 91.2388 cm^3
• 极化性: 35.759068 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -1.99
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4