1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyridin-4-yl)ethan-1-one

• ChemBase编号: 378633
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(C(=O)Cc2ccncc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)Cc1ccncc1
• InChI: InChI=1S/C19H27N3O/c23-19(10-15-6-8-20-9-7-15)22-13-17-4-5-18(14-22)21(12-17)11-16-2-1-3-16/h6-9,16-18H,1-5,10-14H2/t17-,18-/m1/s1
• InChIKey: WYPOYRYNBOSUGH-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-4-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyridin-4-yl)ethanone
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(4-pyridinylacetyl)-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): -1.7999858
• LogD (pH = 7.4): -0.3638103
• Log P: 1.6760828
• 摩尔折射率: 91.2388 cm^3
• 极化性: 35.758854 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