(1S,6R)-9-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 739665
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)Cc1cc(c(cc1)OC)CC=C
• Canonical SMILES: C=CCc1cc(ccc1OC)CN1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C19H26N2O2/c1-4-5-15-10-14(6-9-18(15)23-3)12-21-16-7-8-17(21)13-20(2)19(22)11-16/h4,6,9-10,16-17H,1,5,7-8,11-13H2,2-3H3/t16-,17+/m1/s1
• InChIKey: HAKOVXINXIQWTO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(3-allyl-4-methoxybenzyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.63627684
• LogD (pH = 7.4): 0.95703024
• Log P: 2.5647542
• 摩尔折射率: 92.6632 cm^3
• 极化性: 35.977856 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.64
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5