2-{2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl}-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 543114
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)CC(=O)N1[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)CC(=O)N1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C19H29N5O2/c1-21-6-3-7-22(9-8-21)17-11-18(25)24(20-12-17)14-19(26)23-13-15-4-2-5-16(23)10-15/h11-12,15-16H,2-10,13-14H2,1H3/t15-,16+/m1/s1
• InChIKey: ALNNXVIAMLSHJI-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl}-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl}-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• 别名: 2-{2-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-yl]-2-oxoethyl}-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.580516
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.255845
• LogD (pH = 7.4): -1.6063157
• Log P: -0.12605964
• 摩尔折射率: 102.3207 cm^3
• 极化性: 38.391933 Å^3
• 极化表面积: 59.46 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: 0.88
• LOG S: -2.57
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3