(3S,4S)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 552036
• 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]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C20H29N3O2/c1-14-16-10-15(25-2)6-7-17(16)21-18(14)11-22-12-19(20(24)13-22)23-8-4-3-5-9-23/h6-7,10,19-21,24H,3-5,8-9,11-13H2,1-2H3/t19-,20-/m0/s1
• InChIKey: QBUFMBPXCNZIBH-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.98438656
• LogD (pH = 7.4): 0.55532444
• Log P: 2.4160736
• 摩尔折射率: 100.8939 cm^3
• 极化性: 40.461777 Å^3
• 极化表面积: 51.73 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: 2
• Log P: 1.81
• LOG S: -2.24
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 4