2-[(5-methylpyrazin-2-yl)methyl]-9-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 700324
• 分子式: C19H26N8O2
• 平均质量: 398.46214
• 单一同位素质量: 398.21787211
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCn1nnnc1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C)CCn1cnnn1
• InChI: InChI=1S/C19H26N8O2/c1-15-10-21-16(11-20-15)12-26-13-19(4-2-17(26)28)5-8-25(9-6-19)18(29)3-7-27-14-22-23-24-27/h10-11,14H,2-9,12-13H2,1H3
• InChIKey: VOHQTADMXUPQPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[3-(1H-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.9053844
• LogD (pH = 7.4): -1.9053693
• Log P: -1.905369
• 摩尔折射率: 117.4644 cm^3
• 极化性: 39.94501 Å^3
• 极化表面积: 110.0 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: 7
• 质子供体: 0
• Log P: -0.96
• LOG S: -2.6
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 5