N-(cyclopropylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 435575
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1CC1)CC1OCCC1)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CC1)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C28H33N3O4/c1-20-5-2-3-7-24(20)28(16-26(33)31(27(28)34)18-22-10-12-29-13-11-22)15-25(32)30(17-21-8-9-21)19-23-6-4-14-35-23/h2-3,5,7,10-13,21,23H,4,6,8-9,14-19H2,1H3
• InChIKey: SVVVRMWBNXHYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-(cyclopropylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-(cyclopropylmethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(4-pyridinylmethyl)-3-pyrrolidinyl]-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.55811
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3376832
• LogD (pH = 7.4): 2.4455168
• Log P: 2.4471338
• 摩尔折射率: 131.9242 cm^3
• 极化性: 51.25008 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.83
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 9