(1R,5R)-3-cyclobutanecarbonyl-6-[(3,5-dichloropyridin-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 575761
• 分子式: C18H23Cl2N3O
• 平均质量: 368.30072
• 单一同位素质量: 367.12181773
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3c(Cl)cncc3Cl)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1c(Cl)cncc1Cl)C1CCC1
• InChI: InChI=1S/C18H23Cl2N3O/c19-16-6-21-7-17(20)15(16)11-22-8-12-4-5-14(22)10-23(9-12)18(24)13-2-1-3-13/h6-7,12-14H,1-5,8-11H2/t12-,14-/m1/s1
• InChIKey: VBKPUZNJVNOMAO-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-[(3,5-dichloropyridin-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-[(3,5-dichloropyridin-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-[(3,5-dichloro-4-pyridinyl)methyl]-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): 1.8964498
• LogD (pH = 7.4): 2.7391222
• Log P: 2.7735245
• 摩尔折射率: 96.1963 cm^3
• 极化性: 37.72233 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.49
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3