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

• ChemBase编号: 683862
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(onc1C)CN1CCC2(CN(C(=O)CC2)Cc2ncccc2)CC1
• Canonical SMILES: Cc1noc(n1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C19H25N5O2/c1-15-21-17(26-22-15)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: USNQMUKDQHCPIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-methyl-1,2,4-oxadiazol-5-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): -0.631852
• LogD (pH = 7.4): 0.8358081
• Log P: 1.0231618
• 摩尔折射率: 98.2638 cm^3
• 极化性: 37.445213 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: 0.37
• LOG S: -0.81
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4