9-(3-fluoropyridin-4-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 536302
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: N1(C(=O)CCC2(C1)CCN(c1c(F)cncc1)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)c2ccncc2F)CCC1=O
• InChI: InChI=1S/C19H27FN4O/c1-22-9-4-15(13-22)24-14-19(5-2-18(24)25)6-10-23(11-7-19)17-3-8-21-12-16(17)20/h3,8,12,15H,2,4-7,9-11,13-14H2,1H3
• InChIKey: BZZDQTMEJAIFRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-fluoropyridin-4-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-fluoropyridin-4-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-fluoropyridin-4-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4577308
• LogD (pH = 7.4): -0.03896486
• Log P: 0.85770893
• 摩尔折射率: 96.2939 cm^3
• 极化性: 36.569717 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.11
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2