2-[(3,4-difluorophenyl)methyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 322175
• 分子式: C20H25F2N3O2
• 平均质量: 377.4282064
• 单一同位素质量: 377.1914835
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@H]1NCCC1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)C(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C20H25F2N3O2/c21-15-4-3-14(10-16(15)22)12-25-13-20(11-18(25)26)5-8-24(9-6-20)19(27)17-2-1-7-23-17/h3-4,10,17,23H,1-2,5-9,11-13H2/t17-/m0/s1
• InChIKey: LANXCXIXKAUGNQ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-L-prolyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2138526
• LogD (pH = 7.4): -1.3651731
• Log P: 0.9931198
• 摩尔折射率: 97.2864 cm^3
• 极化性: 37.264767 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.87
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3