3-methyl-7-{[4-(pyridin-3-yl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 563124
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: C1(=O)N(CC2(O1)CN(Cc1ccc(c3cnccc3)cc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1ccc(cc1)c1cccnc1
• InChI: InChI=1S/C19H21N3O2/c1-21-13-19(24-18(21)23)8-10-22(14-19)12-15-4-6-16(7-5-15)17-3-2-9-20-11-17/h2-7,9,11H,8,10,12-14H2,1H3
• InChIKey: STTJBXOBWVUDDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{[4-(pyridin-3-yl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-{[4-(pyridin-3-yl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[4-(3-pyridinyl)benzyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1456605
• LogD (pH = 7.4): 0.6241987
• Log P: 1.9094712
• 摩尔折射率: 91.9811 cm^3
• 极化性: 37.0876 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.22
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3