2,8-dimethyl-4-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]quinoline

• ChemBase编号: 838126
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(ccc3)C)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C22H29N3O/c1-4-10-24-12-17-8-9-18(24)14-25(13-17)22(26)20-11-16(3)23-21-15(2)6-5-7-19(20)21/h5-7,11,17-18H,4,8-10,12-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: WPENBFDRNXYSPD-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]quinoline
• IUPAC传统名: 2,8-dimethyl-4-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]quinoline
• 别名: 2,8-dimethyl-4-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]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): 0.15756863
• LogD (pH = 7.4): 1.7457733
• Log P: 3.3702204
• 摩尔折射率: 105.6279 cm^3
• 极化性: 41.82958 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.51
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3