3-[(1R,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-[(4-methylphenyl)methyl]propanamide

• ChemBase编号: 758390
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)CCC(=O)NCc1ccc(cc1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)C)CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C20H29N3O2/c1-15-3-5-17(6-4-15)11-21-20(25)9-10-22-12-18-7-8-19(22)14-23(13-18)16(2)24/h3-6,18-19H,7-14H2,1-2H3,(H,21,25)/t18-,19-/m1/s1
• InChIKey: OCZIKKOADUCMPG-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-[(4-methylphenyl)methyl]propanamide
• IUPAC传统名: 3-[(1R,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-[(4-methylphenyl)methyl]propanamide
• 别名: 3-[(1R*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]-N-(4-methylbenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.832578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.892014
• LogD (pH = 7.4): -0.22151554
• Log P: 1.2038935
• 摩尔折射率: 99.2875 cm^3
• 极化性: 38.515186 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.17
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5