2-(oxolan-2-ylmethyl)-9-[3-(pyridin-4-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 637168
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1ccncc1)CC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)CCc1ccncc1
• InChI: InChI=1S/C22H31N3O3/c26-20(4-3-18-6-11-23-12-7-18)24-13-9-22(10-14-24)8-5-21(27)25(17-22)16-19-2-1-15-28-19/h6-7,11-12,19H,1-5,8-10,13-17H2
• InChIKey: GHCGRGRPPNYSKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-9-[3-(pyridin-4-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-9-[3-(pyridin-4-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-pyridin-4-ylpropanoyl)-2-(tetrahydrofuran-2-ylmethyl)-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): 0.6648662
• LogD (pH = 7.4): 0.7796913
• Log P: 0.7814322
• 摩尔折射率: 106.8421 cm^3
• 极化性: 41.66698 Å^3
• 极化表面积: 62.74 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: 0.66
• LOG S: -1.27
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5