1-[1-(hydroxymethyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-phenylethan-1-one

• ChemBase编号: 768425
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C(=O)Cc2ccccc2)CC(C2(CC1)CCN(CC2)C1CCOCC1)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C1CCOCC1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C23H34N2O3/c26-18-20-17-25(22(27)16-19-4-2-1-3-5-19)13-10-23(20)8-11-24(12-9-23)21-6-14-28-15-7-21/h1-5,20-21,26H,6-18H2
• InChIKey: AVVWPIFHKLBOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(hydroxymethyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[1-(hydroxymethyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-phenylethanone
• 别名: [3-(phenylacetyl)-9-(tetrahydro-2H-pyran-4-yl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.412908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3504012
• LogD (pH = 7.4): -0.76893294
• Log P: 0.86297673
• 摩尔折射率: 111.4488 cm^3
• 极化性: 43.493065 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.66
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4