2-(1-methylpyrrolidin-2-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide

• ChemBase编号: 577012
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(c2c(CCC1)cccc2)CCCNC(=O)CC1N(CCC1)C
• Canonical SMILES: O=C(CC1CCCN1C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H29N3O/c1-21-12-5-9-17(21)15-19(23)20-11-6-14-22-13-4-8-16-7-2-3-10-18(16)22/h2-3,7,10,17H,4-6,8-9,11-15H2,1H3,(H,20,23)
• InChIKey: UETJQPATQAMBMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpyrrolidin-2-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-(1-methylpyrrolidin-2-yl)acetamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-2-(1-methylpyrrolidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.234383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4536496
• LogD (pH = 7.4): 0.05413086
• Log P: 2.241645
• 摩尔折射率: 95.9958 cm^3
• 极化性: 36.615147 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.38
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6