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

• ChemBase编号: 415273
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H29N3O/c1-23-14-18(20-4-2-3-5-21(20)23)10-22(26)25-13-17-8-9-19(15-25)24(12-17)11-16-6-7-16/h2-5,14,16-17,19H,6-13,15H2,1H3/t17-,19-/m1/s1
• InChIKey: UDHJSTAKOLWTQO-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(1-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(1-methylindol-3-yl)ethanone
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(1-methyl-1H-indol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.53165704
• LogD (pH = 7.4): 0.9354974
• Log P: 2.7716246
• 摩尔折射率: 104.7779 cm^3
• 极化性: 41.814774 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: 3.36
• LOG S: -4.63
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4