8-cyclopropanecarbonyl-2-[3-(1H-pyrrol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 432660
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)C(=O)CCn1cccc1
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1)CCn1cccc1
• InChI: InChI=1S/C20H27N3O4/c24-17(5-10-21-8-1-2-9-21)23-14-20(13-16(23)19(26)27)6-11-22(12-7-20)18(25)15-3-4-15/h1-2,8-9,15-16H,3-7,10-14H2,(H,26,27)
• InChIKey: RGGFNHSKBQZVJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-[3-(1H-pyrrol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-cyclopropanecarbonyl-2-[3-(pyrrol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(cyclopropylcarbonyl)-2-[3-(1H-pyrrol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 3.8773575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9068225
• LogD (pH = 7.4): -2.5044317
• Log P: 0.72071654
• 摩尔折射率: 98.549 cm^3
• 极化性: 38.298885 Å^3
• 极化表面积: 82.85 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: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.36
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 5