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

• ChemBase编号: 585002
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3cn(c4c3cccc4)C)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H27N3O2/c1-23-12-17(19-4-2-3-5-20(19)23)10-21(26)24-13-16-8-9-18(14-24)25(22(16)27)11-15-6-7-15/h2-5,12,15-16,18H,6-11,13-14H2,1H3/t16-,18+/m0/s1
• InChIKey: PNZGNBNZOGYVRR-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[2-(1-methyl-1H-indol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[2-(1-methylindol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(1-methyl-1H-indol-3-yl)acetyl]-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): 2.112088
• LogD (pH = 7.4): 2.1120887
• Log P: 2.1120887
• 摩尔折射率: 104.4511 cm^3
• 极化性: 41.462234 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.89
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4