8-[2-(methylamino)pyridine-4-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 565447
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(ncc1)NC)CC2)CCOc1ccccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCOc1ccccc1
• InChI: InChI=1S/C22H26N4O4/c1-23-19-15-17(7-10-24-19)20(27)25-11-8-22(9-12-25)16-26(21(28)30-22)13-14-29-18-5-3-2-4-6-18/h2-7,10,15H,8-9,11-14,16H2,1H3,(H,23,24)
• InChIKey: WTRCCEIWEYECDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(methylamino)pyridine-4-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(methylamino)pyridine-4-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[2-(methylamino)isonicotinoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3008871
• LogD (pH = 7.4): 1.3888322
• Log P: 1.3900864
• 摩尔折射率: 113.0989 cm^3
• 极化性: 42.56811 Å^3
• 极化表面积: 84.0 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: 2.03
• LOG S: -3.93
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6