2-[methyl(2-phenylethyl)amino]-N-[2-(pyrrolidin-1-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 695588
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCN1CCCC1)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCN1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C25H33N3O/c1-27(17-13-21-9-3-2-4-10-21)25(19-22-11-5-6-12-23(22)20-25)24(29)26-14-18-28-15-7-8-16-28/h2-6,9-12H,7-8,13-20H2,1H3,(H,26,29)
• InChIKey: QVOVNWKETJPBRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(2-phenylethyl)amino]-N-[2-(pyrrolidin-1-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[methyl(2-phenylethyl)amino]-N-[2-(pyrrolidin-1-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[methyl(2-phenylethyl)amino]-N-[2-(1-pyrrolidinyl)ethyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.730371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3548775
• LogD (pH = 7.4): 2.113891
• Log P: 3.8633995
• 摩尔折射率: 120.1065 cm^3
• 极化性: 46.629868 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.77
• LOG S: -5.27
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8