2,3,6-trimethyl-4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]quinoline

• ChemBase编号: 756401
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(C(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H27N3O/c1-13-5-8-19-18(11-13)20(14(2)15(3)22-19)21(25)24-10-9-16-6-7-17(12-24)23(16)4/h5,8,11,16-17H,6-7,9-10,12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: JICPITYSCFFMKI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethyl-4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]quinoline
• IUPAC传统名: 2,3,6-trimethyl-4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]quinoline
• 别名: 2,3,6-trimethyl-4-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.11509641
• LogD (pH = 7.4): 1.5470161
• Log P: 3.0195167
• 摩尔折射率: 101.3219 cm^3
• 极化性: 39.90182 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.9
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 1