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

• ChemBase编号: 658377
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1nn(c(n1)C)CCC(=O)N1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CC1)CCn1nnnc1C
• InChI: InChI=1S/C18H28N6O2/c1-14-19-20-21-24(14)9-5-17(26)22-10-7-18(8-11-22)6-4-16(25)23(13-18)12-15-2-3-15/h15H,2-13H2,1H3
• InChIKey: RLMQFJHOFFSWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-2,9-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): -0.50369847
• LogD (pH = 7.4): -0.5036974
• Log P: -0.5036974
• 摩尔折射率: 109.479 cm^3
• 极化性: 36.914352 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.18
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5