1-benzyl-2-methyl-3-{2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethyl}-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 430487
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: n1(c2c(c(c1C)CC(=O)N1C[C@H](NCC1)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: C[C@H]1NCCN(C1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-16-14-25(12-11-24-16)22(28)13-19-17(2)26(15-18-7-4-3-5-8-18)20-9-6-10-21(27)23(19)20/h3-5,7-8,16,24H,6,9-15H2,1-2H3/t16-/m1/s1
• InChIKey: LJNCRBKFPICELB-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-2-methyl-3-{2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethyl}-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 1-benzyl-2-methyl-3-{2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethyl}-6,7-dihydro-5H-indol-4-one
• 别名: 1-benzyl-2-methyl-3-{2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethyl}-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 16.277748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16864136
• LogD (pH = 7.4): 1.8804387
• Log P: 2.4316175
• 摩尔折射率: 111.8734 cm^3
• 极化性: 42.741947 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.35
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4