N-methyl-5-{[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 519497
• 分子式: C19H29N5O4
• 平均质量: 391.46466
• 单一同位素质量: 391.22195443
• SMILES: c1(nc(on1)CN1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C19H29N5O4/c1-20-18(26)17-21-15(28-22-17)12-23-8-6-19(7-9-23)5-4-16(25)24(13-19)11-14-3-2-10-27-14/h14H,2-13H2,1H3,(H,20,26)
• InChIKey: UCCPLLTXCVLDEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: N-methyl-5-{[3-oxo-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.636047
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1952595
• LogD (pH = 7.4): -0.16871122
• Log P: -0.11165982
• 摩尔折射率: 103.5966 cm^3
• 极化性: 39.09901 Å^3
• 极化表面积: 100.8 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: 7
• 质子供体: 1
• Log P: -0.34
• LOG S: -3.07
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5