3-methyl-8-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 700526
• 分子式: C17H27N7O3
• 平均质量: 377.44138
• 单一同位素质量: 377.21753776
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C17H27N7O3/c1-21-13-17(27-16(21)26)2-6-23(7-3-17)15(25)14-12-24(20-19-14)11-10-22-8-4-18-5-9-22/h12,18H,2-11,13H2,1H3
• InChIKey: IKFAMHAXDQRQOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-{[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.334572
• LogD (pH = 7.4): -3.0121608
• Log P: -1.1879756
• 摩尔折射率: 109.8592 cm^3
• 极化性: 37.676052 Å^3
• 极化表面积: 95.83 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: 7
• 质子供体: 1
• Log P: -2.02
• LOG S: -1.54
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4