4-[(5-fluoro-2-methoxyphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 644229
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: C12(N(CCN(Cc3c(ccc(c3)F)OC)C1)C)CCN(C(=O)CC2)C
• Canonical SMILES: COc1ccc(cc1CN1CCN(C2(C1)CCC(=O)N(CC2)C)C)F
• InChI: InChI=1S/C19H28FN3O2/c1-21-9-8-19(7-6-18(21)24)14-23(11-10-22(19)2)13-15-12-16(20)4-5-17(15)25-3/h4-5,12H,6-11,13-14H2,1-3H3
• InChIKey: NBFYVIIQBIZNQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-fluoro-2-methoxyphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(5-fluoro-2-methoxyphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(5-fluoro-2-methoxybenzyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7765096
• LogD (pH = 7.4): -0.076614
• Log P: 1.2628301
• 摩尔折射率: 96.9412 cm^3
• 极化性: 37.40732 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 1.32
• LOG S: -2.88
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3