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

• ChemBase编号: 414151
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)OC)CC=C
• Canonical SMILES: C=CCc1cc(ccc1OC)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C24H29N3O2/c1-3-4-21-13-18(6-8-23(21)29-2)14-26-15-19-5-7-22(26)17-27(16-19)24(28)20-9-11-25-12-10-20/h3,6,8-13,19,22H,1,4-5,7,14-17H2,2H3/t19-,22-/m1/s1
• InChIKey: WUIJIMOSMHTVNG-DENIHFKCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76360047
• LogD (pH = 7.4): 2.5156932
• Log P: 3.1361442
• 摩尔折射率: 116.0075 cm^3
• 极化性: 44.45873 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -4.02
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6