N,N-dimethyl-2-[(1S,5R)-6-{[2-(propylamino)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 691888
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H32N6O/c1-4-7-20-19-21-8-16(9-22-19)12-25-11-15-5-6-17(25)13-24(10-15)14-18(26)23(2)3/h8-9,15,17H,4-7,10-14H2,1-3H3,(H,20,21,22)/t15-,17+/m0/s1
• InChIKey: QQQPQVSOTMTZAH-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-{[2-(propylamino)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-{[2-(propylamino)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-((1S*,5R*)-6-{[2-(propylamino)-5-pyrimidinyl]methyl}-3,6-diazabicyclo[3.2.2]non-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.871948
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1831644
• LogD (pH = 7.4): -0.39221334
• Log P: 0.5576253
• 摩尔折射率: 106.2491 cm^3
• 极化性: 40.103115 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.25
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 7