11-[(2,3-dichloro-4-methylphenyl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 727538
• 分子式: C19H29Cl2N3
• 平均质量: 370.35966
• 单一同位素质量: 369.1738533
• SMILES: C12(N(CCCN(Cc3c(c(c(cc3)C)Cl)Cl)C1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)Cc1ccc(c(c1Cl)Cl)C
• InChI: InChI=1S/C19H29Cl2N3/c1-15-5-6-16(18(21)17(15)20)13-24-10-4-9-23(3)19(14-24)7-11-22(2)12-8-19/h5-6H,4,7-14H2,1-3H3
• InChIKey: HYAZWWVEGDGODM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(2,3-dichloro-4-methylphenyl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 11-[(2,3-dichloro-4-methylphenyl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 11-(2,3-dichloro-4-methylbenzyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3857296
• LogD (pH = 7.4): 0.5228821
• Log P: 3.4938076
• 摩尔折射率: 105.5077 cm^3
• 极化性: 41.070232 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 4.15
• LOG S: -4.44
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 2