(1R,5S)-3-[(2,3-dimethyl-1H-indol-7-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 467318
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1C[C@@H]2C(=O)N([C@H](C1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C19H25N3O/c1-12-13(2)20-18-14(5-4-6-17(12)18)9-22-10-15-7-8-16(11-22)21(3)19(15)23/h4-6,15-16,20H,7-11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: IPDARXLCBCQWSQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[(2,3-dimethyl-1H-indol-7-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-[(2,3-dimethyl-1H-indol-7-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-[(2,3-dimethyl-1H-indol-7-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 17.269545
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.07123553
• LogD (pH = 7.4): 1.8282008
• Log P: 2.484057
• 摩尔折射率: 93.4228 cm^3
• 极化性: 36.935413 Å^3
• 极化表面积: 39.34 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: 1
• Log P: 2.42
• LOG S: -3.54
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2