2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid

• ChemBase编号: 524154
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)CC(=O)O
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC(=O)O
• InChI: InChI=1S/C17H24N2O3/c1-22-16-6-3-13(4-7-16)8-18-9-14-2-5-15(11-18)19(10-14)12-17(20)21/h3-4,6-7,14-15H,2,5,8-12H2,1H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: KIOBOFKDHBRCMD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid
• IUPAC传统名: [(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid
• 别名: [(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.6199528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6806391
• LogD (pH = 7.4): -1.0953087
• Log P: -1.086382
• 摩尔折射率: 85.02 cm^3
• 极化性: 33.364834 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 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: -5.04
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5