N-[2-(1H-indol-1-yl)ethyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 434955
• 分子式: C28H29N3O2
• 平均质量: 439.54876
• 单一同位素质量: 439.22597718
• SMILES: n1(ccc2c1cccc2)CCNC(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C28H29N3O2/c32-26(29-16-18-31-17-13-23-6-3-4-8-25(23)31)11-14-28(15-12-27(33)30-28)20-21-9-10-22-5-1-2-7-24(22)19-21/h1-10,13,17,19H,11-12,14-16,18,20H2,(H,29,32)(H,30,33)
• InChIKey: QEDJCLGAICDGFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.53527
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.951087
• LogD (pH = 7.4): 3.9510872
• Log P: 3.9510872
• 摩尔折射率: 129.9656 cm^3
• 极化性: 52.82109 Å^3
• 极化表面积: 63.13 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: 3
• 质子供体: 2
• Log P: 4.6
• LOG S: -5.12
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 8