1-(2-phenylethyl)-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 429567
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCc1ccccc1)CCCn1nnnc1
• Canonical SMILES: O=C1N(CCCn2cnnn2)C(=O)C2(N1CCc1ccccc1)CCNCC2
• InChI: InChI=1S/C19H25N7O2/c27-17-19(8-10-20-11-9-19)26(14-7-16-5-2-1-3-6-16)18(28)25(17)13-4-12-24-15-21-22-23-24/h1-3,5-6,15,20H,4,7-14H2
• InChIKey: GOXVJARLKSEHBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-phenylethyl)-3-[3-(1,2,3,4-tetrazol-1-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-phenylethyl)-3-[3-(1H-tetrazol-1-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0959973
• LogD (pH = 7.4): -2.3982735
• Log P: 0.12331782
• 摩尔折射率: 116.8343 cm^3
• 极化性: 39.610348 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.93
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 7