1-methyl-1'-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 787041
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)CCCn1nnnc1)CCC2
• Canonical SMILES: O=C(N1CCCC2(C1)c1ccccc1N(C2=O)C)CCCn1cnnn1
• InChI: InChI=1S/C18H22N6O2/c1-22-15-7-3-2-6-14(15)18(17(22)26)9-5-10-23(12-18)16(25)8-4-11-24-13-19-20-21-24/h2-3,6-7,13H,4-5,8-12H2,1H3
• InChIKey: LSQBJCLICZYZSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-[4-(1H-tetrazol-1-yl)butanoyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24073672
• LogD (pH = 7.4): 0.240737
• Log P: 0.240737
• 摩尔折射率: 108.8483 cm^3
• 极化性: 36.231087 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.85
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4