(1S,5R)-3-[3-(1H-indol-3-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 626989
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3c[nH]c4c3cccc4)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N3O2/c1-21-15-8-6-14(19(21)24)11-22(12-15)18(23)9-7-13-10-20-17-5-3-2-4-16(13)17/h2-5,10,14-15,20H,6-9,11-12H2,1H3/t14-,15+/m0/s1
• InChIKey: WNSSVWUSRBYZMC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(1H-indol-3-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(1H-indol-3-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(1H-indol-3-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5524037
• LogD (pH = 7.4): 1.552404
• Log P: 1.552404
• 摩尔折射率: 92.2134 cm^3
• 极化性: 36.746212 Å^3
• 极化表面积: 56.41 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: 1.59
• LOG S: -2.93
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3