(1S,5R)-3-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 621627
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cc(c(cc1)OC)CC=C)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(c(c1)CC=C)OC
• InChI: InChI=1S/C21H30N2O2/c1-4-6-17-12-16(7-10-20(17)25-3)13-22-14-18-8-9-19(15-22)23(11-5-2)21(18)24/h4,7,10,12,18-19H,1,5-6,8-9,11,13-15H2,2-3H3/t18-,19+/m0/s1
• InChIKey: MUDVXQVKUYIVQB-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-allyl-4-methoxybenzyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1223302
• LogD (pH = 7.4): 2.872344
• Log P: 3.4925423
• 摩尔折射率: 102.1685 cm^3
• 极化性: 39.66582 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.75
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7