(1S,5R)-6-(cyclopropylmethyl)-3-[2-(3-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 391024
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3cc(ccc3)C)C[C@H]1CC2)CC1CC1
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C20H26N2O2/c1-14-3-2-4-16(9-14)10-19(23)21-12-17-7-8-18(13-21)22(20(17)24)11-15-5-6-15/h2-4,9,15,17-18H,5-8,10-13H2,1H3/t17-,18+/m0/s1
• InChIKey: MQEDGPSCHJSAQB-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[2-(3-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[2-(3-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(3-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3030715
• LogD (pH = 7.4): 2.303072
• Log P: 2.303072
• 摩尔折射率: 93.5091 cm^3
• 极化性: 36.260475 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.72
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4