2-(cyclopropylmethyl)-8-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 553326
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCCn1nnnc1)CCC2)CC1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)CCCn1cnnn1
• InChI: InChI=1S/C18H28N6O2/c25-16(3-1-10-24-14-19-20-21-24)22-9-2-7-18(12-22)8-6-17(26)23(13-18)11-15-4-5-15/h14-15H,1-13H2
• InChIKey: DCAIVGNXAJYACW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[4-(1H-tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18219449
• LogD (pH = 7.4): -0.18219346
• Log P: -0.18219346
• 摩尔折射率: 109.6393 cm^3
• 极化性: 36.9911 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.4
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6