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

• ChemBase编号: 528407
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: n1c(noc1CN(C(=O)C1N(CC2(C1)CCN(CC2)C)CCC)C)C(C)C
• Canonical SMILES: CCCN1CC2(CC1C(=O)N(Cc1onc(n1)C(C)C)C)CCN(CC2)C
• InChI: InChI=1S/C20H35N5O2/c1-6-9-25-14-20(7-10-23(4)11-8-20)12-16(25)19(26)24(5)13-17-21-18(15(2)3)22-27-17/h15-16H,6-14H2,1-5H3
• InChIKey: YSFGMARDRLQPHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.1488175
• LogD (pH = 7.4): -1.3448517
• Log P: 2.2394612
• 摩尔折射率: 108.0233 cm^3
• 极化性: 41.315742 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.25
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6