(1S,5R)-6-(cyclopropylmethyl)-3-[(5-propylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 722215
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1oc(cc1)CCC)CC1CC1
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C19H28N2O2/c1-2-3-17-8-9-18(23-17)13-20-11-15-6-7-16(12-20)21(19(15)22)10-14-4-5-14/h8-9,14-16H,2-7,10-13H2,1H3/t15-,16+/m0/s1
• InChIKey: RUIWFDXPIXSPGT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(5-propylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(5-propylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(5-propyl-2-furyl)methyl]-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): 0.3169066
• LogD (pH = 7.4): 2.0656087
• Log P: 2.6797886
• 摩尔折射率: 90.753 cm^3
• 极化性: 35.283867 Å^3
• 极化表面积: 36.69 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: 3.16
• LOG S: -4.21
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6