3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide

• ChemBase编号: 319227
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)CCC1(NC(=O)CC1)Cc1c2c(c(cc1)OC)cccc2)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N(Cc2n[nH]c3c2CCCC3)C)CCC(=O)N1
• InChI: InChI=1S/C28H34N4O3/c1-32(18-24-22-9-5-6-10-23(22)30-31-24)27(34)14-16-28(15-13-26(33)29-28)17-19-11-12-25(35-2)21-8-4-3-7-20(19)21/h3-4,7-8,11-12H,5-6,9-10,13-18H2,1-2H3,(H,29,33)(H,30,31)
• InChIKey: LXRYHWVSUSDSDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
• IUPAC传统名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
• 别名: 3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.092649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2192976
• LogD (pH = 7.4): 3.2194085
• Log P: 3.21941
• 摩尔折射率: 136.5448 cm^3
• 极化性: 53.33315 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.19
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7