3-methyl-7-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 788347
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(OCc3ncccc3)ccc1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C21H25N3O3/c1-23-15-21(27-20(23)25)9-5-11-24(16-21)13-17-6-4-8-19(12-17)26-14-18-7-2-3-10-22-18/h2-4,6-8,10,12H,5,9,11,13-16H2,1H3
• InChIKey: YUMUAAXMZREBAE-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[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[3-(pyridin-2-ylmethoxy)benzyl]-1-oxa-3,7-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): 0.11863914
• LogD (pH = 7.4): 1.8627602
• Log P: 2.4278822
• 摩尔折射率: 102.0431 cm^3
• 极化性: 40.077908 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: 1.96
• LOG S: -1.25
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5