1-(5-{[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 646275
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1n(cc(c1)C(=O)C)C
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cc(cn1C)C(=O)C)C
• InChI: InChI=1S/C16H25N3O/c1-11(20)12-5-13(18(4)6-12)7-19-9-15-14(8-17(2)3)16(15)10-19/h5-6,14-16H,7-10H2,1-4H3/t14-,15-,16+
• InChIKey: BXGASHYKYOZHBL-PHZGNYQRSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-[5-({(1R*,5S*,6r)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}methyl)-1-methyl-1H-pyrrol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 15.896891
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -5.0806026
• LogD (pH = 7.4): -2.329824
• Log P: 0.5603407
• 摩尔折射率: 82.7446 cm^3
• 极化性: 31.705257 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.09
• LOG S: -0.28
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5