methyl 2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}benzoate

• ChemBase编号: 630431
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(N1CC2(N(CCC1)C)CCN(CC2)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C20H29N3O3/c1-21-13-9-20(10-14-21)15-23(12-6-11-22(20)2)18(24)16-7-4-5-8-17(16)19(25)26-3/h4-5,7-8H,6,9-15H2,1-3H3
• InChIKey: SEYMIJAWZKKDAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}benzoate
• IUPAC传统名: methyl 2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}benzoate
• 别名: methyl 2-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)carbonyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3516207
• LogD (pH = 7.4): -0.69961375
• Log P: 1.1323694
• 摩尔折射率: 103.2113 cm^3
• 极化性: 39.435715 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: 1.1
• LOG S: -2.76
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3