N,2-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 771762
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c(noc1CN(C(=O)C1N(CC2(C1)CCNCC2)C)C)c1cc(ccc1)C
• Canonical SMILES: CN1CC2(CC1C(=O)N(Cc1onc(n1)c1cccc(c1)C)C)CCNCC2
• InChI: InChI=1S/C21H29N5O2/c1-15-5-4-6-16(11-15)19-23-18(28-24-19)13-25(2)20(27)17-12-21(14-26(17)3)7-9-22-10-8-21/h4-6,11,17,22H,7-10,12-14H2,1-3H3
• InChIKey: OLOPYPDIADWBPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N,2-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6357203
• LogD (pH = 7.4): -1.3066332
• Log P: 2.1460273
• 摩尔折射率: 120.0825 cm^3
• 极化性: 42.379543 Å^3
• 极化表面积: 74.5 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: 1
• Log P: 2.16
• LOG S: -3.84
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4