3-({1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 439496
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CC1N(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC1CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C19H25FN4O2/c20-15-5-3-14(4-6-15)12-23-11-1-2-16(23)13-24-17(25)19(22-18(24)26)7-9-21-10-8-19/h3-6,16,21H,1-2,7-13H2,(H,22,26)
• InChIKey: PROFTRGXHUACTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-({1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-{[1-(4-fluorobenzyl)-2-pyrrolidinyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.296926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.5484214
• LogD (pH = 7.4): -2.1095123
• Log P: 0.734027
• 摩尔折射率: 96.1983 cm^3
• 极化性: 37.23718 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.97
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4