2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase编号: 397944
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1n[nH]c2c1CCCC2)C)c1ccccc1)CCc1ncccc1
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C28H31N5O3/c1-32(19-24-22-12-5-6-13-23(22)30-31-24)25(34)17-28(20-9-3-2-4-10-20)18-26(35)33(27(28)36)16-14-21-11-7-8-15-29-21/h2-4,7-11,15H,5-6,12-14,16-19H2,1H3,(H,30,31)
• InChIKey: SWJIDCQGOWXLLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• 别名: 2-{2,5-dioxo-3-phenyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.420852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.335464
• LogD (pH = 7.4): 2.3789225
• Log P: 2.3795078
• 摩尔折射率: 136.155 cm^3
• 极化性: 52.08385 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -5.92
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 8