(1S,5R)-3-[2-(4-chlorophenoxy)ethyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 506755
• 分子式: C16H21ClN2O2
• 平均质量: 308.80314
• 单一同位素质量: 308.1291556
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)CCOc1ccc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cc1)OCCN1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C16H21ClN2O2/c1-18-14-5-2-12(16(18)20)10-19(11-14)8-9-21-15-6-3-13(17)4-7-15/h3-4,6-7,12,14H,2,5,8-11H2,1H3/t12-,14+/m0/s1
• InChIKey: YHAWGMVCNHSCML-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(4-chlorophenoxy)ethyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(4-chlorophenoxy)ethyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(4-chlorophenoxy)ethyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9063846
• LogD (pH = 7.4): 0.76038307
• Log P: 2.1959336
• 摩尔折射率: 82.8898 cm^3
• 极化性: 32.565662 Å^3
• 极化表面积: 32.78 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: 2.54
• LOG S: -3.62
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4