benzyl 1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate

• ChemBase编号: 781642
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)OCc2ccccc2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C19H27N3O3/c1-20-11-10-19(9-8-17(20)23)15-22(13-12-21(19)2)18(24)25-14-16-6-4-3-5-7-16/h3-7H,8-15H2,1-2H3
• InChIKey: YXUVAFNPQOCGMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate
• IUPAC传统名: benzyl 1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate
• 别名: benzyl 1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0369267
• LogD (pH = 7.4): 0.66221
• Log P: 1.1239849
• 摩尔折射率: 96.1564 cm^3
• 极化性: 37.447987 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.36
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3