11-(3-chloro-5-methoxybenzoyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 790890
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: N1(C(=O)c2cc(cc(c2)OC)Cl)CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)N1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C19H28ClN3O2/c1-21-9-5-19(6-10-21)14-23(8-4-7-22(19)2)18(24)15-11-16(20)13-17(12-15)25-3/h11-13H,4-10,14H2,1-3H3
• InChIKey: SXYPKQGFVPWWLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(3-chloro-5-methoxybenzoyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 11-(3-chloro-5-methoxybenzoyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 11-(3-chloro-5-methoxybenzoyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.945634
• LogD (pH = 7.4): -0.2881739
• Log P: 1.5752658
• 摩尔折射率: 102.454 cm^3
• 极化性: 39.404625 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.66
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2