(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 838691
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1cnc(nc1)C(C)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C23H32N4O/c1-17(2)23-24-10-20(11-25-23)15-27-14-19-4-7-21(27)16-26(13-19)12-18-5-8-22(28-3)9-6-18/h5-6,8-11,17,19,21H,4,7,12-16H2,1-3H3/t19-,21+/m0/s1
• InChIKey: ILGLHDMVICJBKE-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2-isopropylpyrimidin-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-isopropylpyrimidin-5-yl)methyl]-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.56266016
• LogD (pH = 7.4): 2.6194513
• Log P: 3.5970418
• 摩尔折射率: 114.0381 cm^3
• 极化性: 44.27731 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.75
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6