3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 532149
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C1(=O)N(CC(=O)N2CCN(c3nc(ccc3)C)CC2)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(n1)C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C19H27N5O3/c1-15-3-2-4-16(21-15)22-9-11-23(12-10-22)17(25)13-24-14-19(27-18(24)26)5-7-20-8-6-19/h2-4,20H,5-14H2,1H3
• InChIKey: QCBPKTISEBCMCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.361843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9104986
• LogD (pH = 7.4): -2.6678824
• Log P: -0.20285521
• 摩尔折射率: 100.9568 cm^3
• 极化性: 38.76519 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.55
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3