2-cyclopropanecarbonyl-8-(4-methyl-1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 596766
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1[nH]cc(c1)C)CC2
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-12-8-14(20-10-12)17(24)21-6-4-19(5-7-21)9-15(18(25)26)22(11-19)16(23)13-2-3-13/h8,10,13,15,20H,2-7,9,11H2,1H3,(H,25,26)
• InChIKey: UXTZDZVPBJDOER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-(4-methyl-1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-(4-methyl-1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 3.6536863
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.97052574
• LogD (pH = 7.4): -2.4505062
• Log P: 0.87304986
• 摩尔折射率: 95.0432 cm^3
• 极化性: 36.188946 Å^3
• 极化表面积: 93.71 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: 4
• 质子供体: 2
• Log P: -1.31
• LOG S: -2.01
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 3