8-methyl-2-propyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 665496
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: n12c(nnc1CCC2)CNC(=O)C1N(CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1nnc3n1CCC3)CCN(CC2)C
• InChI: InChI=1S/C19H32N6O/c1-3-8-24-14-19(6-10-23(2)11-7-19)12-15(24)18(26)20-13-17-22-21-16-5-4-9-25(16)17/h15H,3-14H2,1-2H3,(H,20,26)
• InChIKey: WZCRDJDIJCRJHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-propyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 8-methyl-2-propyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.24461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.446488
• LogD (pH = 7.4): -3.7868993
• Log P: -0.13949065
• 摩尔折射率: 104.0884 cm^3
• 极化性: 39.490356 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 0.09
• LOG S: -3.21
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5