(1S,5R)-6-(cyclopropylmethyl)-3-[(3-ethenylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 643826
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(C=C)ccc1)CC1CC1
• Canonical SMILES: C=Cc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C20H26N2O/c1-2-15-4-3-5-17(10-15)11-21-13-18-8-9-19(14-21)22(20(18)23)12-16-6-7-16/h2-5,10,16,18-19H,1,6-9,11-14H2/t18-,19+/m0/s1
• InChIKey: YNWYDYNLLKMBII-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(3-ethenylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(3-ethenylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(3-vinylbenzyl)-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): 0.3735833
• LogD (pH = 7.4): 2.1353037
• Log P: 3.1895916
• 摩尔折射率: 93.7737 cm^3
• 极化性: 36.5076 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.98
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5