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

• ChemBase编号: 450009
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1OCCC1)CC1CCC1)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCC1)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C29H35N3O4/c1-21-7-2-3-12-25(21)29(16-27(34)32(28(29)35)19-23-10-5-13-30-17-23)15-26(33)31(18-22-8-4-9-22)20-24-11-6-14-36-24/h2-3,5,7,10,12-13,17,22,24H,4,6,8-9,11,14-16,18-20H2,1H3
• InChIKey: YUYNAZKVDRBUCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.557655
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8199236
• LogD (pH = 7.4): 2.8907006
• Log P: 2.8917024
• 摩尔折射率: 136.5252 cm^3
• 极化性: 53.089775 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: 3.85
• LOG S: -4.17
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 9