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

• ChemBase编号: 830236
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(=O)[C@@H]2CN(Cc3n(c4c(c3)cccc4)C)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H27N3O/c1-22-19(10-16-4-2-3-5-20(16)22)14-23-12-17-8-9-18(13-23)24(21(17)25)11-15-6-7-15/h2-5,10,15,17-18H,6-9,11-14H2,1H3/t17-,18+/m0/s1
• InChIKey: FHHUYSLQBJOPSL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(1-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(1-methylindol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(1-methyl-1H-indol-2-yl)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): 0.05527307
• LogD (pH = 7.4): 1.8294064
• Log P: 2.6953287
• 摩尔折射率: 99.9481 cm^3
• 极化性: 39.968357 Å^3
• 极化表面积: 28.48 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: 2.79
• LOG S: -4.04
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4