3-{3-[(5s,7s)-6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]-1H-indol-1-yl}propanoic acid

• ChemBase编号: 222522
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C2N3C[C@]4(C([C@](CN2C4)(C3)C)O)C)cn(c2c1cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1cc(c2c1cccc2)C1N2C[C@@]3(CN1C[C@](C2)(C3O)C)C
• InChI: InChI=1S/C21H27N3O3/c1-20-10-23-12-21(2,19(20)27)13-24(11-20)18(23)15-9-22(8-7-17(25)26)16-6-4-3-5-14(15)16/h3-6,9,18-19,27H,7-8,10-13H2,1-2H3,(H,25,26)/t18?,19?,20-,21+
• InChIKey: AZXNCVUPHOXWKQ-ZAYGCWILSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(5s,7s)-6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]-1H-indol-1-yl}propanoic acid
• IUPAC传统名: 3-{3-[(1r,5R,7S)-6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]indol-1-yl}propanoic acid

登记号

• PubChem SID: 164278432
• PubChem CID: 39378185

理论计算性质

• Acid pKa: 2.9050663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13734616
• LogD (pH = 7.4): -0.9840332
• Log P: -0.14286062
• 摩尔折射率: 102.3943 cm^3
• 极化性: 41.460625 Å^3
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds