2-cyclopentyl-9-[6-(1-hydroxyethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 604827
• 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(c1nc(C(O)C)ccc1)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)c1cccc(n1)C(O)C
• InChI: InChI=1S/C21H31N3O2/c1-16(25)18-7-4-8-19(22-18)23-13-11-21(12-14-23)10-9-20(26)24(15-21)17-5-2-3-6-17/h4,7-8,16-17,25H,2-3,5-6,9-15H2,1H3
• InChIKey: LCYGCRYTEFBNTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[6-(1-hydroxyethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[6-(1-hydroxyethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[6-(1-hydroxyethyl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.158147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.002959
• LogD (pH = 7.4): 2.5648139
• Log P: 2.5802064
• 摩尔折射率: 103.0061 cm^3
• 极化性: 39.670925 Å^3
• 极化表面积: 56.67 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.34
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3