9-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 615547
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H]1[C@H]3C=C[C@@H](C1)C3)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C23H30N4O2/c1-16-12-25-19(13-24-16)14-27-15-23(5-4-21(27)28)6-8-26(9-7-23)22(29)20-11-17-2-3-18(20)10-17/h2-3,12-13,17-18,20H,4-11,14-15H2,1H3/t17-,18+,20+/m1/s1
• InChIKey: PCOASULBRLUYMP-HBFSDRIKSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22088417
• LogD (pH = 7.4): 0.22090143
• Log P: 0.22090165
• 摩尔折射率: 110.8023 cm^3
• 极化性: 42.713127 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -3.05
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3