9-(1,2,4-oxadiazol-3-ylmethyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 456898
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ncon1)CC2)CCc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccncc1)CCN(CC2)Cc1nocn1
• InChI: InChI=1S/C19H25N5O2/c25-18-1-5-19(14-24(18)10-4-16-2-8-20-9-3-16)6-11-23(12-7-19)13-17-21-15-26-22-17/h2-3,8-9,15H,1,4-7,10-14H2
• InChIKey: ZCEDYIHZFVREJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1,2,4-oxadiazol-3-ylmethyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1,2,4-oxadiazol-3-ylmethyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(1,2,4-oxadiazol-3-ylmethyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.095781416
• LogD (pH = 7.4): 0.8641809
• Log P: 0.9004845
• 摩尔折射率: 99.1003 cm^3
• 极化性: 37.52337 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.05
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5