(1S,6R)-3-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 758811
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C19H29N5O2/c25-18-12-16-2-3-17(21-16)13-23(18)14-19(26)22-9-4-15(5-10-22)6-11-24-8-1-7-20-24/h1,7-8,15-17,21H,2-6,9-14H2/t16-,17+/m1/s1
• InChIKey: BZLTVWHVGDWTDR-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-(2-oxo-2-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 19.476627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5100853
• LogD (pH = 7.4): -2.6893184
• Log P: -0.3003152
• 摩尔折射率: 109.626 cm^3
• 极化性: 38.298527 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.14
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5