4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 851120
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C12(N(CCN(C1)Cc1cc(c(cc1)OC)COC)C)CCN(C(=O)CC2)C
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C21H33N3O3/c1-22-10-9-21(8-7-20(22)25)16-24(12-11-23(21)2)14-17-5-6-19(27-4)18(13-17)15-26-3/h5-6,13H,7-12,14-16H2,1-4H3
• InChIKey: LHZVWEFSVNLWNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[4-methoxy-3-(methoxymethyl)benzyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.169576
• LogD (pH = 7.4): -0.54299027
• Log P: 0.995905
• 摩尔折射率: 108.2919 cm^3
• 极化性: 42.113808 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.73
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5