N-{1,9-dioxaspiro[5.5]undecan-4-yl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase编号: 400439
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n12c(nnn1)ccc(c2)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C15H19N5O3/c21-14(11-1-2-13-17-18-19-20(13)10-11)16-12-3-6-23-15(9-12)4-7-22-8-5-15/h1-2,10,12H,3-9H2,(H,16,21)
• InChIKey: XGGGMGMDEMOEFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yltetrazolo[1,5-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.691797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2766103
• LogD (pH = 7.4): -0.27661034
• Log P: -0.27661014
• 摩尔折射率: 94.9665 cm^3
• 极化性: 30.971516 Å^3
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.53
• LOG S: -3.11
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 2