9-{[2-(butan-2-yloxy)-3-methoxyphenyl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 821249
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1c(OC(CC)C)c(OC)ccc1)CC2
• Canonical SMILES: CCC(Oc1c(cccc1OC)CN1CCC2(CC1)CN(C)CCN2C)C
• InChI: InChI=1S/C22H37N3O2/c1-6-18(2)27-21-19(8-7-9-20(21)26-5)16-25-12-10-22(11-13-25)17-23(3)14-15-24(22)4/h7-9,18H,6,10-17H2,1-5H3
• InChIKey: OMGPDCGQOFPQKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[2-(butan-2-yloxy)-3-methoxyphenyl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-{[3-methoxy-2-(sec-butoxy)phenyl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-(2-sec-butoxy-3-methoxybenzyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3815773
• LogD (pH = 7.4): -0.20374265
• Log P: 2.6929
• 摩尔折射率: 112.6093 cm^3
• 极化性: 44.281567 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.42
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6