4-[(4-methoxynaphthalen-1-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 336679
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C12(N(CCN(C1)Cc1c3c(c(cc1)OC)cccc3)C)CCC(=O)NCC2
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C22H29N3O2/c1-24-13-14-25(16-22(24)10-9-21(26)23-12-11-22)15-17-7-8-20(27-2)19-6-4-3-5-18(17)19/h3-8H,9-16H2,1-2H3,(H,23,26)
• InChIKey: XURYVKMCBUTHTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxynaphthalen-1-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(4-methoxynaphthalen-1-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(4-methoxy-1-naphthyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.721885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4661103
• LogD (pH = 7.4): -0.068353206
• Log P: 1.885929
• 摩尔折射率: 108.2783 cm^3
• 极化性: 43.443344 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.37
• LOG S: -3.05
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3