5-{[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 504787
• 分子式: C22H37N5O2
• 平均质量: 403.56148
• 单一同位素质量: 403.29472545
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1cnc(nc1)N(C)C)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1cnc(nc1)N(C)C)N1CCOCC1
• InChI: InChI=1S/C22H37N5O2/c1-25(2)21-23-13-18(14-24-21)15-26-7-5-19-12-20(27-8-10-29-11-9-27)4-6-22(19,16-26)17-28-3/h13-14,19-20H,4-12,15-17H2,1-3H3/t19-,20-,22+/m1/s1
• InChIKey: CBILMBUCAXRVPU-SJBKTWHCSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]methyl}-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.5772057
• LogD (pH = 7.4): -0.11998273
• Log P: 1.5496154
• 摩尔折射率: 117.5964 cm^3
• 极化性: 45.074898 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.91
• LOG S: -1.91
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 6