1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one

• ChemBase编号: 467522
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C16H20N2O2/c1-12-10-13-4-2-3-5-15(13)18(12)9-7-16(20)17-8-6-14(19)11-17/h2-5,10,14,19H,6-9,11H2,1H3/t14-/m1/s1
• InChIKey: MQINTKGFZSYOLR-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2-methylindol-1-yl)propan-1-one
• 别名: (3R)-1-[3-(2-methyl-1H-indol-1-yl)propanoyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.827514
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1087506
• LogD (pH = 7.4): 1.1087506
• Log P: 1.1087506
• 摩尔折射率: 78.4494 cm^3
• 极化性: 31.287811 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.91
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 3