3-(pentan-2-yl)-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 523116
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C20H30N4O3/c1-3-6-14(2)24-13-20(27-19(24)26)9-11-23(12-10-20)18(25)17-15-7-4-5-8-16(15)21-22-17/h14H,3-13H2,1-2H3,(H,21,22)
• InChIKey: XQSBPTNLIVBYHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pentan-2-yl)-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(pentan-2-yl)-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.961526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.543326
• LogD (pH = 7.4): 2.5433297
• Log P: 2.54333
• 摩尔折射率: 103.3178 cm^3
• 极化性: 39.04548 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.81
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4