9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 635750
• 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(Cc1nonc1C)CC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)Cc1nonc1C
• InChI: InChI=1S/C19H25N5O2/c1-15-17(22-26-21-15)13-23-10-7-19(8-11-23)6-5-18(25)24(14-19)12-16-4-2-3-9-20-16/h2-4,9H,5-8,10-14H2,1H3
• InChIKey: WYVBUEARFXNTMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)-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): -1.6076264
• LogD (pH = 7.4): -0.05618808
• Log P: 0.18914585
• 摩尔折射率: 98.1362 cm^3
• 极化性: 37.449398 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.09
• LOG S: -1.88
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4