1-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-one

• ChemBase编号: 663020
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1CC3(CN(CC4CC4)CCC3)CC1)C)ncn2
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC1CC1)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C22H32N6O/c1-16-19(17(2)28-21(25-16)23-15-24-28)6-7-20(29)27-11-9-22(14-27)8-3-10-26(13-22)12-18-4-5-18/h15,18H,3-14H2,1-2H3
• InChIKey: POFFPEWJQGBMTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-one
• IUPAC传统名: 1-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-one
• 别名: 7-(cyclopropylmethyl)-2-[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8103969
• LogD (pH = 7.4): -0.59237957
• Log P: 1.5945702
• 摩尔折射率: 125.5939 cm^3
• 极化性: 43.21922 Å^3
• 极化表面积: 66.63 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: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.74
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5