9-methyl-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 552102
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(onc1C)c1cnc(N2CCC3(CC2)CCN(C(=O)CC3)C)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C19H25N5O2/c1-14-21-18(26-22-14)15-3-4-16(20-13-15)24-11-8-19(9-12-24)6-5-17(25)23(2)10-7-19/h3-4,13H,5-12H2,1-2H3
• InChIKey: OVWCQMBIPNWXPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-methyl-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 9-methyl-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1097057
• LogD (pH = 7.4): 2.193086
• Log P: 2.1942651
• 摩尔折射率: 110.9024 cm^3
• 极化性: 37.741478 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.46
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2