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

• ChemBase编号: 709616
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(CC2)CCCn1cccc1)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)CCCn1cccc1
• InChI: InChI=1S/C17H27N3O2/c1-18-14-17(13-15(18)16(21)22)5-11-20(12-6-17)10-4-9-19-7-2-3-8-19/h2-3,7-8,15H,4-6,9-14H2,1H3,(H,21,22)
• InChIKey: JZMMEARTKFTAGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.8235644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6879377
• LogD (pH = 7.4): -3.4344292
• Log P: -1.492563
• 摩尔折射率: 87.3635 cm^3
• 极化性: 34.001472 Å^3
• 极化表面积: 48.71 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: 1.6
• LOG S: -4.86
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 5