2-methyl-3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 711375
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)N1CCC(CC1)c1nncn1C)CCNCC2
• InChI: InChI=1S/C18H30N6O/c1-22-12-18(5-7-19-8-6-18)11-15(22)17(25)24-9-3-14(4-10-24)16-21-20-13-23(16)2/h13-15,19H,3-12H2,1-2H3
• InChIKey: BHNALHNTKFAEHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• 别名: 2-methyl-3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.0688496
• LogD (pH = 7.4): -4.8484316
• Log P: -0.93313324
• 摩尔折射率: 99.3791 cm^3
• 极化性: 37.729706 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.58
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2