(1S,5R)-6-benzyl-3-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 670712
• 分子式: C22H30N4
• 平均质量: 350.5004
• 单一同位素质量: 350.24704698
• SMILES: N1([C@H]2CN(Cc3cnc(nc3)C(C)C)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CC(c1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C22H30N4/c1-17(2)22-23-10-20(11-24-22)13-25-12-19-8-9-21(16-25)26(15-19)14-18-6-4-3-5-7-18/h3-7,10-11,17,19,21H,8-9,12-16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: RVIZZSCRKHIFOE-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(2-isopropylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[(2-isopropylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69643945
• LogD (pH = 7.4): 2.8009677
• Log P: 3.7931259
• 摩尔折射率: 107.5749 cm^3
• 极化性: 41.782578 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 2.18
• LOG S: -2.61
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5