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

• ChemBase编号: 405694
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3ccc4c3cccc4)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H25N3O2/c25-20(14-22-10-9-16-3-1-2-4-19(16)22)23-12-17-7-8-18(13-23)24(21(17)26)11-15-5-6-15/h1-4,9-10,15,17-18H,5-8,11-14H2/t17-,18+/m0/s1
• InChIKey: SCWMOWYAFMJAPS-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[2-(1H-indol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[2-(indol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(1H-indol-1-ylacetyl)-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): 1.9523232
• LogD (pH = 7.4): 1.9523237
• Log P: 1.9523237
• 摩尔折射率: 99.2281 cm^3
• 极化性: 39.70177 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: 2.58
• LOG S: -3.97
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4