2-{2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 381629
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C22H28N4O2/c27-21(15-26-22(28)20-7-2-1-6-18(20)10-23-26)25-13-17-8-9-19(14-25)24(12-17)11-16-4-3-5-16/h1-2,6-7,10,16-17,19H,3-5,8-9,11-15H2/t17-,19-/m1/s1
• InChIKey: WVQUELZUVLPTJF-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 2-{2-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}phthalazin-1(2H)-one

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.596951
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3851246
• LogD (pH = 7.4): -0.029878648
• Log P: 1.9743094
• 摩尔折射率: 109.1889 cm^3
• 极化性: 41.321438 Å^3
• 极化表面积: 56.22 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.04
• 极化表面积: 58.44 Å^2