8-methyl-2-propyl-N-[2-(1H-pyrrol-1-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 668940
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(C(C(=O)NCCn2cccc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCn1cccc1)CCN(CC2)C
• InChI: InChI=1S/C19H32N4O/c1-3-9-23-16-19(6-12-21(2)13-7-19)15-17(23)18(24)20-8-14-22-10-4-5-11-22/h4-5,10-11,17H,3,6-9,12-16H2,1-2H3,(H,20,24)
• InChIKey: HIXISZIIVUDIDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-propyl-N-[2-(1H-pyrrol-1-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 8-methyl-2-propyl-N-[2-(pyrrol-1-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 8-methyl-2-propyl-N-[2-(1H-pyrrol-1-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.903759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.776449
• LogD (pH = 7.4): -2.1558523
• Log P: 1.6733288
• 摩尔折射率: 98.4896 cm^3
• 极化性: 38.467133 Å^3
• 极化表面积: 40.51 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.02
• 极化表面积: 40.51 Å^2
• 可自由旋转的化学键: 6