(1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 785435
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3cc(OC)ccc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C22H30N2O3/c1-16(2)11-12-24-19-9-8-18(22(24)26)14-23(15-19)21(25)10-7-17-5-4-6-20(13-17)27-3/h4-6,11,13,18-19H,7-10,12,14-15H2,1-3H3/t18-,19+/m0/s1
• InChIKey: JSYLAANFNJQUQO-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(3-methoxyphenyl)propanoyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6572163
• LogD (pH = 7.4): 2.6572168
• Log P: 2.6572168
• 摩尔折射率: 106.7083 cm^3
• 极化性: 41.185238 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.52
• LOG S: -4.91
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6