(1S,5R)-6-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 391602
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: N1(Cc2cc(ccc2OC)C(C)C)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: COc1ccc(cc1CN1C[C@H]2CC[C@@H]1CN(C2)C)C(C)C
• InChI: InChI=1S/C19H30N2O/c1-14(2)16-6-8-19(22-4)17(9-16)12-21-11-15-5-7-18(21)13-20(3)10-15/h6,8-9,14-15,18H,5,7,10-13H2,1-4H3/t15-,18+/m0/s1
• InChIKey: SFKAYTBMJFEAKO-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-isopropyl-2-methoxyphenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(5-isopropyl-2-methoxybenzyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9896854
• LogD (pH = 7.4): 1.1467335
• Log P: 3.419186
• 摩尔折射率: 93.1262 cm^3
• 极化性: 36.489796 Å^3
• 极化表面积: 15.71 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: 3.34
• LOG S: -3.25
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4