2-propyl-8-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 638029
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c12n(nnn1)ccc(C(=O)N1CCC3(CN(C(C(=O)O)C3)CCC)CC1)c2
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C18H24N6O3/c1-2-6-23-12-18(11-14(23)17(26)27)4-8-22(9-5-18)16(25)13-3-7-24-15(10-13)19-20-21-24/h3,7,10,14H,2,4-6,8-9,11-12H2,1H3,(H,26,27)
• InChIKey: XTKQAWOOVINCTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-propyl-8-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-propyl-8-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-propyl-8-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2261404
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6687701
• LogD (pH = 7.4): -1.6689799
• Log P: -1.6687632
• 摩尔折射率: 111.0607 cm^3
• 极化性: 37.136227 Å^3
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.55
• LOG S: -4.83
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 4