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

• ChemBase编号: 729431
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1cc(C(=O)N)ccn1)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C18H26N4O3/c1-2-7-22-12-18(11-14(22)17(24)25)4-8-21(9-5-18)15-10-13(16(19)23)3-6-20-15/h3,6,10,14H,2,4-5,7-9,11-12H2,1H3,(H2,19,23)(H,24,25)
• InChIKey: SSWOHAIBHHYIEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-carbamoylpyridin-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(4-carbamoylpyridin-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[4-(aminocarbonyl)-2-pyridinyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.349933
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5101837
• LogD (pH = 7.4): -1.4617678
• Log P: -1.4617194
• 摩尔折射率: 95.7597 cm^3
• 极化性: 36.115723 Å^3
• 极化表面积: 99.76 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: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -4.61
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 5