N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 770060
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCc1cc(N2CCCC2)ccc1)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C23H29N3O/c1-18(26-14-11-20-8-2-3-9-21(20)17-26)23(27)24-16-19-7-6-10-22(15-19)25-12-4-5-13-25/h2-3,6-10,15,18H,4-5,11-14,16-17H2,1H3,(H,24,27)
• InChIKey: WBDQALFBPNCAKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-[3-(1-pyrrolidinyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.622296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6868154
• LogD (pH = 7.4): 3.351378
• Log P: 3.6563265
• 摩尔折射率: 111.7899 cm^3
• 极化性: 42.53566 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.99
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5