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

• ChemBase编号: 326199
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)C(=O)CC)[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)C(=O)CC
• InChI: InChI=1S/C19H26N2O3/c1-3-18(22)19(23)21-12-15-4-7-16(21)13-20(11-15)10-14-5-8-17(24-2)9-6-14/h5-6,8-9,15-16H,3-4,7,10-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: MVYAKLOSPUMIMG-JKSUJKDBSA-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]butane-1,2-dione
• IUPAC传统名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butane-1,2-dione
• 别名: 1-[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-1-oxo-2-butanone

理论计算性质

JChem

• Acid pKa: 19.29898
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3977862
• LogD (pH = 7.4): 2.0358202
• Log P: 2.390827
• 摩尔折射率: 93.1795 cm^3
• 极化性: 36.291878 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.67
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5