1-(2-methylphenyl)-4-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one

• ChemBase编号: 850706
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)CN(C(=O)[C@@H]2NCc3c(C2)cccc3)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)[C@@H]1NCc2c(C1)cccc2
• InChI: InChI=1S/C21H23N3O2/c1-15-6-2-5-9-19(15)24-11-10-23(14-20(24)25)21(26)18-12-16-7-3-4-8-17(16)13-22-18/h2-9,18,22H,10-14H2,1H3/t18-/m1/s1
• InChIKey: FXULYMBOWYLWHP-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one
• IUPAC传统名: 1-(2-methylphenyl)-4-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one
• 别名: 1-(2-methylphenyl)-4-[(3R)-1,2,3,4-tetrahydro-3-isoquinolinylcarbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.299372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.053919982
• LogD (pH = 7.4): 1.6075003
• Log P: 2.02008
• 摩尔折射率: 100.6111 cm^3
• 极化性: 38.888493 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.53
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2