1-(2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-oxoethyl)-2-methyl-1H-indole-3-carbonitrile

• ChemBase编号: 590312
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)CC(=O)N1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C19H24N4O2/c1-14-16(10-20)15-6-4-5-7-17(15)23(14)11-18(24)22-9-8-19(25,13-22)12-21(2)3/h4-7,25H,8-9,11-13H2,1-3H3
• InChIKey: OOOZRXMVGKNAJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-oxoethyl)-2-methyl-1H-indole-3-carbonitrile
• IUPAC传统名: 1-(2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-oxoethyl)-2-methylindole-3-carbonitrile
• 别名: 1-(2-{3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}-2-oxoethyl)-2-methyl-1H-indole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.983265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5257728
• LogD (pH = 7.4): -0.92786443
• Log P: 0.6702473
• 摩尔折射率: 97.3803 cm^3
• 极化性: 38.330357 Å^3
• 极化表面积: 72.5 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.65
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4