7-{10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carbonyl}-5H,6H,7H,8H-imidazo[1,5-a]pyrazine

• ChemBase编号: 577862
• 分子式: C17H21Cl2N3O
• 平均质量: 354.27414
• 单一同位素质量: 353.10616767
• SMILES: C1(C2C1CCC1C(C1CC2)C(=O)N1Cc2n(cnc2)CC1)(Cl)Cl
• Canonical SMILES: O=C(C1C2C1CCC1C(CC2)C1(Cl)Cl)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C17H21Cl2N3O/c18-17(19)13-3-1-11-12(2-4-14(13)17)15(11)16(23)21-5-6-22-9-20-7-10(22)8-21/h7,9,11-15H,1-6,8H2
• InChIKey: OUFULZKGTNYNDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{10,10-dichlorotricyclo[7.1.0.0^4,^6]decane-5-carbonyl}-5H,6H,7H,8H-imidazo[1,5-a]pyrazine
• IUPAC传统名: 7-{10,10-dichlorotricyclo[7.1.0.0^4,^6]decane-5-carbonyl}-5H,6H,8H-imidazo[1,5-a]pyrazine
• 别名: 7-[(10,10-dichlorotricyclo[7.1.0.0~4,6~]dec-5-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5945406
• LogD (pH = 7.4): 2.0358508
• Log P: 2.0676653
• 摩尔折射率: 90.5925 cm^3
• 极化性: 34.940445 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.83
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1