2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-{spiro[indene-1,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 516890
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)C=Cc1c2cccc1)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H26N6O2/c28-20(16-27-19(22-23-24-27)15-25-11-13-29-14-12-25)26-9-7-21(8-10-26)6-5-17-3-1-2-4-18(17)21/h1-6H,7-16H2
• InChIKey: DWBWJZAJOLDZHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-{spiro[indene-1,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-{spiro[indene-1,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-{[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetyl}spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.59392893
• LogD (pH = 7.4): 0.60868603
• Log P: 0.6088774
• 摩尔折射率: 123.7953 cm^3
• 极化性: 41.849354 Å^3
• 极化表面积: 76.38 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: 0
• Log P: 1.1
• LOG S: -1.15
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4