3-[(3-methoxyphenyl)methyl]-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 472110
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: C12(N(CCCN(C1)C)C)CCN(Cc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)CN1CCC2(CC1)CN(C)CCCN2C
• InChI: InChI=1S/C19H31N3O/c1-20-10-5-11-21(2)19(16-20)8-12-22(13-9-19)15-17-6-4-7-18(14-17)23-3/h4,6-7,14H,5,8-13,15-16H2,1-3H3
• InChIKey: UBFRMNGQMLQTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxyphenyl)methyl]-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3-[(3-methoxyphenyl)methyl]-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 3-(3-methoxybenzyl)-7,11-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): -4.6617894
• LogD (pH = 7.4): -1.5563887
• Log P: 1.6146255
• 摩尔折射率: 97.3201 cm^3
• 极化性: 38.093212 Å^3
• 极化表面积: 18.95 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: 2.49
• LOG S: -2.63
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 3