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

• ChemBase编号: 439332
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CC(=O)NCc1ccccc1)CC1CC1
• Canonical SMILES: O=C(CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)NCc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c24-19(21-10-15-4-2-1-3-5-15)14-22-12-17-8-9-18(13-22)23(20(17)25)11-16-6-7-16/h1-5,16-18H,6-14H2,(H,21,24)/t17-,18+/m0/s1
• InChIKey: CMLKILKSOOQORV-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.486664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11383918
• LogD (pH = 7.4): 1.2157358
• Log P: 1.3476064
• 摩尔折射率: 96.8909 cm^3
• 极化性: 37.86412 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.55
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6