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

• ChemBase编号: 327155
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H26N4O2/c26-20(14-25-21(27)19-4-2-1-3-17(19)9-22-25)24-12-16-7-8-18(13-24)23(11-16)10-15-5-6-15/h1-4,9,15-16,18H,5-8,10-14H2/t16-,18-/m1/s1
• InChIKey: HENHWLGNTYRAST-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596951
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7607769
• LogD (pH = 7.4): -0.2735845
• Log P: 1.5297408
• 摩尔折射率: 104.5879 cm^3
• 极化性: 39.48211 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.46
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4