methyl 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}cyclopropane-1-carboxylate

• ChemBase编号: 522632
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: C1(C(=O)N2CC3(N(CCC2)C)CCN(CC3)C)(CC1)C(=O)OC
• Canonical SMILES: COC(=O)C1(CC1)C(=O)N1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C17H29N3O3/c1-18-11-7-16(8-12-18)13-20(10-4-9-19(16)2)14(21)17(5-6-17)15(22)23-3/h4-13H2,1-3H3
• InChIKey: ISUFABHNBHHXLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}cyclopropane-1-carboxylate
• IUPAC传统名: methyl 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}cyclopropane-1-carboxylate
• 别名: methyl 1-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)carbonyl]cyclopropanecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.6282563
• LogD (pH = 7.4): -1.9682182
• Log P: -0.05188486
• 摩尔折射率: 88.902 cm^3
• 极化性: 34.895134 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.33
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3