N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 726695
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(c2c(CC1)cccc2)CCCNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C22H28N4O/c27-22(21(26-13-3-4-14-26)19-8-5-11-23-17-19)24-12-6-15-25-16-10-18-7-1-2-9-20(18)25/h1-2,5,7-9,11,17,21H,3-4,6,10,12-16H2,(H,24,27)
• InChIKey: IZHIBMVNWOMUDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.433612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36373052
• LogD (pH = 7.4): 1.9648005
• Log P: 2.2190537
• 摩尔折射率: 109.2262 cm^3
• 极化性: 41.622143 Å^3

Provided by Chembridge

• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.59