3-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanoic acid

• ChemBase编号: 578549
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CCC(=O)O
• InChI: InChI=1S/C18H26N2O3/c1-23-17-6-3-14(4-7-17)10-19-11-15-2-5-16(13-19)20(12-15)9-8-18(21)22/h3-4,6-7,15-16H,2,5,8-13H2,1H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: UDCUEYMEOBYVMV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanoic acid
• IUPAC传统名: 3-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanoic acid
• 别名: 3-[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5485184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.90994143
• LogD (pH = 7.4): -0.8434278
• Log P: -0.84401906
• 摩尔折射率: 89.7194 cm^3
• 极化性: 35.20526 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.81
• LOG S: -5.14
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6