2-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 355230
• 分子式: C21H30FN3O
• 平均质量: 359.4808032
• 单一同位素质量: 359.23729082
• SMILES: N1(CC(c2c(F)cccc2)N2CCCC2)C(=O)CCC2(C1)CCNCC2
• Canonical SMILES: O=C1CCC2(CN1CC(c1ccccc1F)N1CCCC1)CCNCC2
• InChI: InChI=1S/C21H30FN3O/c22-18-6-2-1-5-17(18)19(24-13-3-4-14-24)15-25-16-21(8-7-20(25)26)9-11-23-12-10-21/h1-2,5-6,19,23H,3-4,7-16H2
• InChIKey: XMWNJUKZECIXMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4348288
• LogD (pH = 7.4): -1.0212866
• Log P: 2.043049
• 摩尔折射率: 101.9148 cm^3
• 极化性: 39.672985 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.0
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4