7-(cyclobutylmethyl)-2-[(dimethyl-4H-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 646858
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(n(c(nn1)C)C)CN1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1nnc(n1C)C)CC1CCC1
• InChI: InChI=1S/C18H29N5O/c1-14-19-20-16(21(14)2)12-22-10-8-18(13-22)7-4-9-23(17(18)24)11-15-5-3-6-15/h15H,3-13H2,1-2H3
• InChIKey: JWAFUKPHQLOOLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[(dimethyl-4H-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[(dimethyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7821815
• LogD (pH = 7.4): -0.067178056
• Log P: 0.43268314
• 摩尔折射率: 95.592 cm^3
• 极化性: 36.123737 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4