9-[2-(oxolan-3-yl)ethyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 450263
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC2(C1)CCN(CCC1COCC1)CC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)CCC1COCC1
• InChI: InChI=1S/C21H31N3O2/c25-20-4-7-21(17-24(20)15-19-3-1-2-10-22-19)8-12-23(13-9-21)11-5-18-6-14-26-16-18/h1-3,10,18H,4-9,11-17H2
• InChIKey: CVDUXLZBYPMGQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(oxolan-3-yl)ethyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(oxolan-3-yl)ethyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-pyridinylmethyl)-9-[2-(tetrahydro-3-furanyl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.381002
• LogD (pH = 7.4): -1.3622417
• Log P: 1.0847722
• 摩尔折射率: 102.3772 cm^3
• 极化性: 40.132053 Å^3
• 极化表面积: 45.67 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: 0.91
• LOG S: -1.28
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5