3-methyl-8-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 686986
• 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)CCN(Cc1ccc(OCc3ncccc3)cc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C21H25N3O3/c1-23-16-21(27-20(23)25)9-12-24(13-10-21)14-17-5-7-19(8-6-17)26-15-18-4-2-3-11-22-18/h2-8,11H,9-10,12-16H2,1H3
• InChIKey: BOMZIEHOOFUYGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[4-(pyridin-2-ylmethoxy)benzyl]-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): -0.71044004
• LogD (pH = 7.4): 1.0709606
• Log P: 1.9704792
• 摩尔折射率: 102.2639 cm^3
• 极化性: 40.077877 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: 2.07
• LOG S: -1.34
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5