(1R,2S,9R)-11-{[2-(propylamino)pyrimidin-5-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 567055
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: N12[C@H]([C@H]3CN(C[C@H](C2)C3)Cc2cnc(nc2)NCCC)CCCC1=O
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C19H29N5O/c1-2-6-20-19-21-8-15(9-22-19)11-23-10-14-7-16(13-23)17-4-3-5-18(25)24(17)12-14/h8-9,14,16-17H,2-7,10-13H2,1H3,(H,20,21,22)/t14?,16?,17-/m0/s1
• InChIKey: MQJHFOHYYWPLQT-PREGVCBESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-{[2-(propylamino)pyrimidin-5-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-{[2-(propylamino)pyrimidin-5-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1S,5R,11aS)-3-{[2-(propylamino)pyrimidin-5-yl]methyl}decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• Acid pKa: 15.871959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6659319
• LogD (pH = 7.4): 0.107982025
• Log P: 0.99765134
• 摩尔折射率: 100.3256 cm^3
• 极化性: 37.84867 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.35
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5