(1S,5R)-3-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 414136
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cnc(nc1)N1CCOCC1)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C19H29N5O2/c1-2-5-24-17-4-3-16(18(24)25)13-22(14-17)12-15-10-20-19(21-11-15)23-6-8-26-9-7-23/h10-11,16-17H,2-9,12-14H2,1H3/t16-,17+/m0/s1
• InChIKey: ZTWCSZMOIORBBZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[2-(4-morpholinyl)-5-pyrimidinyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.124507
• LogD (pH = 7.4): 0.61608523
• Log P: 1.1964618
• 摩尔折射率: 101.5314 cm^3
• 极化性: 38.55334 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.63
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5