N-[3-(2-chlorophenoxy)propyl]-N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide

• ChemBase编号: 717374
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N(CCCOc1c(Cl)cccc1)C
• Canonical SMILES: O=C(N(CCCOc1ccccc1Cl)C)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C19H26ClN3O3/c1-22(9-4-10-26-17-6-3-2-5-16(17)20)19(25)13-23-12-15-8-7-14(21-15)11-18(23)24/h2-3,5-6,14-15,21H,4,7-13H2,1H3/t14-,15+/m1/s1
• InChIKey: PGFCYTAIJNRGTM-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-chlorophenoxy)propyl]-N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• IUPAC传统名: N-[3-(2-chlorophenoxy)propyl]-N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• 别名: N-[3-(2-chlorophenoxy)propyl]-N-methyl-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 19.509857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2668533
• LogD (pH = 7.4): -1.4462208
• Log P: 0.9427806
• 摩尔折射率: 99.928 cm^3
• 极化性: 39.348774 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.49
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7