3-{2-oxo-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 643153
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: C1(=O)N(CC(=O)N2CCC(Cn3nccc3)CC2)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cccn1)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C18H27N5O3/c24-16(13-22-14-18(26-17(22)25)4-7-19-8-5-18)21-10-2-15(3-11-21)12-23-9-1-6-20-23/h1,6,9,15,19H,2-5,7-8,10-14H2
• InChIKey: GTWREXPOCKWJSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-oxo-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-oxo-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.387476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9481912
• LogD (pH = 7.4): -3.010471
• Log P: -0.750907
• 摩尔折射率: 106.9025 cm^3
• 极化性: 37.183525 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.43
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4