N-[(3S,4R)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 602209
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C20H29N3O2/c1-5-6-15-10-23(12-20(15)21-14(3)24)11-19-13(2)17-9-16(25-4)7-8-18(17)22-19/h7-9,15,20,22H,5-6,10-12H2,1-4H3,(H,21,24)/t15-,20-/m1/s1
• InChIKey: XMRFYLYMUMJIQF-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-propylpyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.810941
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.28815204
• LogD (pH = 7.4): 1.4537259
• Log P: 2.6276813
• 摩尔折射率: 100.6477 cm^3
• 极化性: 40.247517 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.84
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6