(1S,5R)-3-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 649801
• 分子式: C17H29ClN4O
• 平均质量: 340.89136
• 单一同位素质量: 340.20298925
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C17H29ClN4O/c1-4-16-15(17(18)20(2)19-16)12-21-9-13-5-6-14(11-21)22(10-13)7-8-23-3/h13-14H,4-12H2,1-3H3/t13-,14+/m0/s1
• InChIKey: BOMDYBKGJMERCL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-6-(2-methoxyethyl)-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): -1.3830167
• LogD (pH = 7.4): 0.22374956
• Log P: 1.8636942
• 摩尔折射率: 106.4434 cm^3
• 极化性: 36.951103 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.1
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6