(1S,5R)-3-(1-ethyl-1H-indole-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 518283
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)c2cc3c(n(cc3)CC)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CCn1ccc2c1ccc(c2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C19H23N3O2/c1-3-21-9-8-13-10-14(5-7-17(13)21)19(24)22-11-15-4-6-16(12-22)20(2)18(15)23/h5,7-10,15-16H,3-4,6,11-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: ZFKCBQIGQNCEHD-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7081537
• LogD (pH = 7.4): 1.708154
• Log P: 1.708154
• 摩尔折射率: 93.2063 cm^3
• 极化性: 36.4475 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.43
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2