3-hydroxy-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 860220
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCO)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: OCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OC
• 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)18(22)8-9-21/h3-4,6-7,15-16,21H,2,5,8-13H2,1H3/t15-,16+/m0/s1
• InChIKey: IFAPUECWIMSNIT-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.771103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9643795
• LogD (pH = 7.4): -0.19859643
• Log P: 0.82083607
• 摩尔折射率: 89.6082 cm^3
• 极化性: 34.997456 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.55
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5