1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one

• ChemBase编号: 834689
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C12(N(CCN(C1)CC1COCC1)C)CCN(C(=O)CCc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CN(CCN2C)CC1COCC1)CCc1ccccc1
• InChI: InChI=1S/C23H35N3O2/c1-24-14-15-25(17-21-9-16-28-18-21)19-23(24)10-12-26(13-11-23)22(27)8-7-20-5-3-2-4-6-20/h2-6,21H,7-19H2,1H3
• InChIKey: DBKVUCIRBGFSOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one
• 别名: 1-methyl-9-(3-phenylpropanoyl)-4-(tetrahydrofuran-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9018613
• LogD (pH = 7.4): -0.7018136
• Log P: 1.5124416
• 摩尔折射率: 113.5667 cm^3
• 极化性: 44.40739 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.69
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5