3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 350506
• 分子式: C27H31FN4O4
• 平均质量: 494.5578432
• 单一同位素质量: 494.23293371
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2noc3c2CCCC3)CC1)Cc1ccc(F)cc1)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)CC1CC1)C1CCN(CC1)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C27H31FN4O4/c28-20-9-7-17(8-10-20)15-27(25(34)32(26(35)29-27)16-18-5-6-18)19-11-13-31(14-12-19)24(33)23-21-3-1-2-4-22(21)36-30-23/h7-10,18-19H,1-6,11-16H2,(H,29,35)
• InChIKey: MNWSEJSMVLNNJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(cyclopropylmethyl)-5-(4-fluorobenzyl)-5-[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.37751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.532997
• LogD (pH = 7.4): 3.5325506
• Log P: 3.5330026
• 摩尔折射率: 130.9733 cm^3
• 极化性: 49.16811 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -6.19
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 6