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

• ChemBase编号: 836065
• 分子式: C16H22N2O
• 平均质量: 258.35868
• 单一同位素质量: 258.17321333
• SMILES: N1(C(=O)c2cc(ccc2)C)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C16H22N2O/c1-12-4-3-5-14(8-12)16(19)18-10-13-6-7-15(18)11-17(2)9-13/h3-5,8,13,15H,6-7,9-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: XCPQVHCPPBWEBA-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.57010144
• LogD (pH = 7.4): 1.1971631
• Log P: 2.2018654
• 摩尔折射率: 77.8425 cm^3
• 极化性: 29.72911 Å^3
• 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.45
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1