6-{3-oxo-3-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 554995
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C20H27N5O2/c26-19-8-5-16(22-23-19)6-9-20(27)25-12-15-4-7-18(25)14-24(11-15)13-17-3-1-2-10-21-17/h1-3,10,15,18H,4-9,11-14H2,(H,23,26)/t15-,18+/m0/s1
• InChIKey: XSRRWFIGXHIWNQ-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-oxo-3-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-oxo-3-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{3-oxo-3-[(1S*,5R*)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.884609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.612805
• LogD (pH = 7.4): -0.1483309
• Log P: 0.048450988
• 摩尔折射率: 101.6813 cm^3
• 极化性: 39.546276 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.2
• LOG S: -0.88
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 5