2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 590749
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CC(=O)NCc1c(OC)cccc1)CC1CC1
• Canonical SMILES: COc1ccccc1CNC(=O)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C21H29N3O3/c1-27-19-5-3-2-4-16(19)10-22-20(25)14-23-12-17-8-9-18(13-23)24(21(17)26)11-15-6-7-15/h2-5,15,17-18H,6-14H2,1H3,(H,22,25)/t17-,18+/m0/s1
• InChIKey: ZVPNVKWEMORFQV-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-[(1S*,5R*)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.298475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17306583
• LogD (pH = 7.4): 1.0828147
• Log P: 1.1899351
• 摩尔折射率: 103.3541 cm^3
• 极化性: 40.386745 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: 2.1
• LOG S: -3.7
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7