(1S,5R)-6-(4-chloro-3-methylbenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 781480
• 分子式: C16H21ClN2O
• 平均质量: 292.80374
• 单一同位素质量: 292.13424098
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)C)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C16H21ClN2O/c1-11-7-13(4-6-15(11)17)16(20)19-9-12-3-5-14(19)10-18(2)8-12/h4,6-7,12,14H,3,5,8-10H2,1-2H3/t12-,14+/m0/s1
• InChIKey: GDBAYCLVLWMUII-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-chloro-3-methylbenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-chloro-3-methylbenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-chloro-3-methylbenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.10319426
• LogD (pH = 7.4): 1.6403778
• Log P: 2.80591
• 摩尔折射率: 82.6473 cm^3
• 极化性: 31.593046 Å^3

Provided by Chembridge

• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 2
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.36