(1R,2S,9R)-11-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 722365
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1C[C@@H]2[C@H]3N(C(=O)CCC3)C[C@@H](C1)C2
• Canonical SMILES: O=C(c1nc2n(c1)CCNC2)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C18H25N5O2/c24-17-3-1-2-15-13-6-12(9-23(15)17)8-22(10-13)18(25)14-11-21-5-4-19-7-16(21)20-14/h11-13,15,19H,1-10H2/t12?,13?,15-/m0/s1
• InChIKey: WHXSULLUHZIZJA-PIMMBPRGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1R,5R,11aS)-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-ylcarbonyl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.911761
• LogD (pH = 7.4): -0.86297137
• Log P: -0.8020904
• 摩尔折射率: 92.6635 cm^3
• 极化性: 35.543507 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: -1.9
• LOG S: -1.39
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 1