8-[(4-methoxypyridin-2-yl)methyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 438322
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nccc(c1)OC)CC2)CCc1ccccc1
• Canonical SMILES: COc1ccnc(c1)CN1CCC2(CC1)OC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-27-20-7-11-23-19(15-20)16-24-13-9-22(10-14-24)17-25(21(26)28-22)12-8-18-5-3-2-4-6-18/h2-7,11,15H,8-10,12-14,16-17H2,1H3
• InChIKey: ZBFDZOFKVILKPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methoxypyridin-2-yl)methyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(4-methoxypyridin-2-yl)methyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-methoxypyridin-2-yl)methyl]-3-(2-phenylethyl)-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): 0.8805267
• LogD (pH = 7.4): 2.1452842
• Log P: 2.2591405
• 摩尔折射率: 107.0189 cm^3
• 极化性: 41.92132 Å^3
• 极化表面积: 54.9 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: 0
• Log P: 2.97
• LOG S: -3.51
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6