8-(4-cyclopentylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 752554
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C18H26N4O2/c23-16(24)15-11-18(12-20-15)6-9-22(10-7-18)17-19-8-5-14(21-17)13-3-1-2-4-13/h5,8,13,15,20H,1-4,6-7,9-12H2,(H,23,24)
• InChIKey: DYMJXIDLURGESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-cyclopentylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(4-cyclopentylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(4-cyclopentyl-2-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1424847
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.14753003
• LogD (pH = 7.4): -0.13604313
• Log P: -0.13605957
• 摩尔折射率: 91.7604 cm^3
• 极化性: 35.247234 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 2.49
• LOG S: -5.81
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3