8-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 333995
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC2(OC(=O)N(C2)CCOc2ccccc2)CC1
• Canonical SMILES: O=C1OC2(CN1CCOc1ccccc1)CCN(CC2)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C22H26N4O4/c27-20(19-14-18(23-24-19)16-6-7-16)25-10-8-22(9-11-25)15-26(21(28)30-22)12-13-29-17-4-2-1-3-5-17/h1-5,14,16H,6-13,15H2,(H,23,24)
• InChIKey: KBQOEUVPTVIUIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.687388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6757575
• LogD (pH = 7.4): 1.6736934
• Log P: 1.6758747
• 摩尔折射率: 110.3041 cm^3
• 极化性: 42.032707 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.51
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6