9-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 625878
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C12(C(=O)NCCN1C)CCN(CC2)Cc1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)CN1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C21H27N3O2/c1-23-12-9-22-20(25)21(23)7-10-24(11-8-21)15-16-3-4-18-14-19(26-2)6-5-17(18)13-16/h3-6,13-14H,7-12,15H2,1-2H3,(H,22,25)
• InChIKey: DAPGALSWZKRVHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(6-methoxy-2-naphthyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.452755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8689735
• LogD (pH = 7.4): -0.002812792
• Log P: 1.7245932
• 摩尔折射率: 103.8395 cm^3
• 极化性: 41.592888 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: 1.99
• LOG S: -3.48
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3