N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 578947
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(n[nH]c1CCNC1CC2(OCC1)CCOCC2)c1cnccc1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C18H25N5O2/c1-2-14(13-19-7-1)17-21-16(22-23-17)3-8-20-15-4-9-25-18(12-15)5-10-24-11-6-18/h1-2,7,13,15,20H,3-6,8-12H2,(H,21,22,23)
• InChIKey: SXUBJPHQFMLENI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]amine

理论计算性质

JChem

• Acid pKa: 9.115089
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0578084
• LogD (pH = 7.4): -2.124569
• Log P: -0.6410415
• 摩尔折射率: 106.2887 cm^3
• 极化性: 37.268284 Å^3
• 极化表面积: 84.95 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: 6
• 质子供体: 2
• Log P: 0.81
• LOG S: -1.12
• 极化表面积: 84.95 Å^2
• 可自由旋转的化学键: 5