(1S,5R)-6-benzyl-3-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 362615
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ccccc2)cc(oc1C)C(C)C
• Canonical SMILES: CC(c1cc(c(o1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C23H28N2O3/c1-15(2)21-11-20(16(3)28-21)23(27)24-13-18-9-10-19(14-24)25(22(18)26)12-17-7-5-4-6-8-17/h4-8,11,15,18-19H,9-10,12-14H2,1-3H3/t18-,19+/m0/s1
• InChIKey: KMUWTUKLJDSRFR-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(5-isopropyl-2-methylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(5-isopropyl-2-methyl-3-furoyl)-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): 3.1802442
• LogD (pH = 7.4): 3.1802444
• Log P: 3.1802444
• 摩尔折射率: 108.8955 cm^3
• 极化性: 41.320057 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: 3.45
• LOG S: -4.92
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4