3-methyl-7-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 521160
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(OCc3ncccc3)ccc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C20H23N3O3/c1-22-14-20(26-19(22)24)8-10-23(15-20)12-16-5-4-7-18(11-16)25-13-17-6-2-3-9-21-17/h2-7,9,11H,8,10,12-15H2,1H3
• InChIKey: YCHOTMKVMPKHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[3-(2-pyridinylmethoxy)benzyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7172351
• LogD (pH = 7.4): 1.0645077
• Log P: 1.9105195
• 摩尔折射率: 97.3985 cm^3
• 极化性: 38.23755 Å^3
• 极化表面积: 54.9 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: 1.57
• LOG S: -0.81
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5