8-methyl-2-propyl-3-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 438462
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)C2N(CC3(C2)CCN(CC3)C)CCC)Cc2n(ccc2)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)N1CCn3c(C1)ccc3)CCN(CC2)C
• InChI: InChI=1S/C20H32N4O/c1-3-8-24-16-20(6-10-21(2)11-7-20)14-18(24)19(25)23-13-12-22-9-4-5-17(22)15-23/h4-5,9,18H,3,6-8,10-16H2,1-2H3
• InChIKey: AOHYXCATAYLLDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-propyl-3-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-methyl-2-propyl-3-{1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2,8-diazaspiro[4.5]decane
• 别名: 3-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -5.0267034
• LogD (pH = 7.4): -2.48158
• Log P: 1.5682333
• 摩尔折射率: 101.8184 cm^3
• 极化性: 39.574795 Å^3
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.17
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 3