(1S,5R)-6-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 514513
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cc(c(cc1)OC)CC=C
• Canonical SMILES: C=CCc1cc(ccc1OC)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C24H31N3O/c1-3-5-22-12-19(8-10-24(22)28-2)16-27-17-21-7-9-23(27)18-26(15-21)14-20-6-4-11-25-13-20/h3-4,6,8,10-13,21,23H,1,5,7,9,14-18H2,2H3/t21-,23+/m0/s1
• InChIKey: PPDCIUWUWWJHCZ-JTHBVZDNSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -2.21
• 极化表面积: 28.6 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7278396
• LogD (pH = 7.4): 2.7792277
• Log P: 3.7795484
• 摩尔折射率: 115.6784 cm^3
• 极化性: 45.031315 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7