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

• ChemBase编号: 590609
• 分子式: C21H22ClN3O4
• 平均质量: 415.87008
• 单一同位素质量: 415.12988388
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(Cl)cnc1)CC2)CCOc1ccccc1
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCOc1ccccc1
• InChI: InChI=1S/C21H22ClN3O4/c22-17-12-16(13-23-14-17)19(26)24-8-6-21(7-9-24)15-25(20(27)29-21)10-11-28-18-4-2-1-3-5-18/h1-5,12-14H,6-11,15H2
• InChIKey: QLCIRQNIEUAJOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9268179
• LogD (pH = 7.4): 1.9268945
• Log P: 1.9268955
• 摩尔折射率: 107.3964 cm^3
• 极化性: 41.506588 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.34
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5