4-{3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 719873
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CN(C(=O)CCN2[C@@H]3C[C@H](C2)CC3)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CCN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H29N3O3/c1-27-19-4-2-3-16(12-19)14-23-9-10-24(15-21(23)26)20(25)7-8-22-13-17-5-6-18(22)11-17/h2-4,12,17-18H,5-11,13-15H2,1H3/t17-,18+/m1/s1
• InChIKey: FBUDJYZOZQDADW-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-{3-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]propanoyl}-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.41692
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5656645
• LogD (pH = 7.4): -1.4395993
• Log P: 0.8608179
• 摩尔折射率: 103.7469 cm^3
• 极化性: 40.3865 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6