1-[(1S,5R)-6-(3,4,7-trimethyl-1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 584875
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C)C[C@@H](C2)CC3)c(c2c([nH]1)c(ccc2C)C)C
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C21H27N3O2/c1-12-5-6-13(2)19-18(12)14(3)20(22-19)21(26)24-10-16-7-8-17(24)11-23(9-16)15(4)25/h5-6,16-17,22H,7-11H2,1-4H3/t16-,17+/m0/s1
• InChIKey: RNSLSVQAUCTKRP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(3,4,7-trimethyl-1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(3,4,7-trimethyl-1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.193597
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4743652
• LogD (pH = 7.4): 2.4743655
• Log P: 2.4743657
• 摩尔折射率: 103.1601 cm^3
• 极化性: 39.987988 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.03
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1