5-methoxy-2-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4H-pyran-4-one

• ChemBase编号: 794116
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1cc(=O)c(co1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C22H28N2O4/c1-26-19-7-4-16(5-8-19)10-23-11-17-3-6-18(13-23)24(12-17)14-20-9-21(25)22(27-2)15-28-20/h4-5,7-9,15,17-18H,3,6,10-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: CONUAYNVJZINRW-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyran-4-one
• 别名: 5-methoxy-2-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.52141154
• LogD (pH = 7.4): 1.2479916
• Log P: 2.3050995
• 摩尔折射率: 110.691 cm^3
• 极化性: 42.307343 Å^3
• 极化表面积: 51.24 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: 6
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.75
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 6