(1S,5R)-3-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 600437
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(o1)Cn1ccnc1)C
• InChI: InChI=1S/C21H26N4O3/c1-15(2)7-9-25-17-4-3-16(20(25)26)11-24(12-17)21(27)19-6-5-18(28-19)13-23-10-8-22-14-23/h5-8,10,14,16-17H,3-4,9,11-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: AEVIJBPABMGXAN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-6-(3-methylbut-2-en-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): 0.67390484
• LogD (pH = 7.4): 1.1384901
• Log P: 1.200081
• 摩尔折射率: 106.3252 cm^3
• 极化性: 39.84202 Å^3
• 极化表面积: 71.58 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: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.1
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 5