2-(oxolan-2-ylmethyl)-8-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 618511
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Cn1nnnc1)CC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)CC1CCCO1)Cn1cnnn1
• InChI: InChI=1S/C16H24N6O3/c23-14-8-16(11-21(14)9-13-2-1-7-25-13)3-5-20(6-4-16)15(24)10-22-12-17-18-19-22/h12-13H,1-11H2
• InChIKey: DGHDKMGHUQUHMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-8-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-8-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(tetrahydro-2-furanylmethyl)-8-(1H-tetrazol-1-ylacetyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6703322
• LogD (pH = 7.4): -1.6703317
• Log P: -1.6703317
• 摩尔折射率: 102.0506 cm^3
• 极化性: 34.069267 Å^3
• 极化表面积: 93.45 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: 6
• 质子供体: 0
• Log P: -0.96
• LOG S: -2.23
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4