1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 410630
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)CCc2ccncc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCc1ccncc1
• InChI: InChI=1S/C23H29N3O2/c1-28-22-7-3-19(4-8-22)14-25-15-20-2-6-21(17-25)26(16-20)23(27)9-5-18-10-12-24-13-11-18/h3-4,7-8,10-13,20-21H,2,5-6,9,14-17H2,1H3/t20-,21+/m0/s1
• InChIKey: JQGQQFLARDIELH-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-(3-pyridin-4-ylpropanoyl)-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): -0.2717236
• LogD (pH = 7.4): 1.6170889
• Log P: 2.4623075
• 摩尔折射率: 110.3726 cm^3
• 极化性: 43.075478 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: 2.55
• LOG S: -2.85
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6