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

• ChemBase编号: 382883
• 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)N1CC(CC1)CN)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: NCC1CCN(C1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-16-19(12-22(28)25-11-10-18(13-24)14-25)23-20(8-5-9-21(23)27)26(16)15-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-15,24H2,1H3
• InChIKey: YXOQSBXOSLRTSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl}-1-benzyl-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-{2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl}-1-benzyl-2-methyl-6,7-dihydro-5H-indol-4-one
• 别名: 3-{2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl}-1-benzyl-2-methyl-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
• 里宾斯基五规则: true
• 质子供体: 1
• LogD (pH = 5.5): -1.1761143
• LogD (pH = 7.4): -0.30646434
• Log P: 1.8197373
• 摩尔折射率: 112.1992 cm^3
• 极化性: 42.741947 Å^3
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.88
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 5