propan-2-yl 4-[(5-ethylpyridin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 461759
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C(=O)(N1CCC2(N(CCN(C2)Cc2ncc(cc2)CC)C)CC1)OC(C)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(C2(C1)CCN(CC2)C(=O)OC(C)C)C
• InChI: InChI=1S/C21H34N4O2/c1-5-18-6-7-19(22-14-18)15-24-13-12-23(4)21(16-24)8-10-25(11-9-21)20(26)27-17(2)3/h6-7,14,17H,5,8-13,15-16H2,1-4H3
• InChIKey: YMPBPSUPTWJFGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-[(5-ethylpyridin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: isopropyl 4-[(5-ethylpyridin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• 别名: isopropyl 4-[(5-ethylpyridin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.53752327
• LogD (pH = 7.4): 1.2616549
• Log P: 2.1536949
• 摩尔折射率: 108.0168 cm^3
• 极化性: 42.310375 Å^3
• 极化表面积: 48.91 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: 1.76
• LOG S: -1.13
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5