2-[(3,4-difluorophenyl)methyl]-8-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 632051
• 分子式: C21H29F2N3O
• 平均质量: 377.4712664
• 单一同位素质量: 377.227869
• SMILES: N1(C(=O)CC2(C1)CCN(C[C@@H]1N(CCC1)C)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: CN1CCC[C@@H]1CN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H29F2N3O/c1-24-8-2-3-17(24)14-25-9-6-21(7-10-25)12-20(27)26(15-21)13-16-4-5-18(22)19(23)11-16/h4-5,11,17H,2-3,6-10,12-15H2,1H3/t17-/m1/s1
• InChIKey: NCUBJEKBBWIOFE-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-{[(2R)-1-methyl-2-pyrrolidinyl]methyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9968592
• LogD (pH = 7.4): -0.3775151
• Log P: 2.1242301
• 摩尔折射率: 102.8249 cm^3
• 极化性: 39.35442 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 2.4
• LOG S: -4.0
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4