N-[(3R,4S)-1-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 529617
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCN2C[C@H](NC(=O)C)[C@H](C2)CCC)Cc2c(CC1)cccc2
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H31N3O2/c1-3-6-19-13-23(15-20(19)22-16(2)25)11-10-21(26)24-12-9-17-7-4-5-8-18(17)14-24/h4-5,7-8,19-20H,3,6,9-15H2,1-2H3,(H,22,25)/t19-,20-/m0/s1
• InChIKey: WOFNMFBWZHSBOQ-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-1-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-3-oxopropyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.794201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5605097
• LogD (pH = 7.4): 0.025266249
• Log P: 1.6484622
• 摩尔折射率: 103.8885 cm^3
• 极化性: 40.432 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.87
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6