(1S,5R)-3-[4-(5-methylfuran-2-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 407543
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)c2ccc(c3oc(cc3)C)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C22H26N2O3/c1-3-12-24-19-10-9-18(22(24)26)13-23(14-19)21(25)17-7-5-16(6-8-17)20-11-4-15(2)27-20/h4-8,11,18-19H,3,9-10,12-14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: HSHMBPAMQNTKBE-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[4-(5-methylfuran-2-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[4-(5-methylfuran-2-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-(5-methyl-2-furyl)benzoyl]-6-propyl-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): 2.8152711
• LogD (pH = 7.4): 2.8152716
• Log P: 2.8152716
• 摩尔折射率: 104.4239 cm^3
• 极化性: 40.904552 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.12
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4