9-[2-(4-methoxyphenoxy)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 644396
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)COc1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C18H25N3O4/c1-20-12-9-19-17(23)18(20)7-10-21(11-8-18)16(22)13-25-15-5-3-14(24-2)4-6-15/h3-6H,7-13H2,1-2H3,(H,19,23)
• InChIKey: BJBGGCHPPFIFAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(4-methoxyphenoxy)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[2-(4-methoxyphenoxy)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(4-methoxyphenoxy)acetyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.817409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.519733
• LogD (pH = 7.4): -0.3338471
• Log P: -0.2455588
• 摩尔折射率: 93.01 cm^3
• 极化性: 36.294643 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.15
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4