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

• ChemBase编号: 491326
• 分子式: C22H37N5O2
• 平均质量: 403.56148
• 单一同位素质量: 403.29472545
• SMILES: n1c(N2C[C@]3([C@@H](C[C@H](N4CCOCC4)CC3)CC2)COC)ncc(c1N(C)C)C
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1ncc(c(n1)N(C)C)C)N1CCOCC1
• InChI: InChI=1S/C22H37N5O2/c1-17-14-23-21(24-20(17)25(2)3)27-8-6-18-13-19(26-9-11-29-12-10-26)5-7-22(18,15-27)16-28-4/h14,18-19H,5-13,15-16H2,1-4H3/t18-,19-,22+/m1/s1
• InChIKey: VTUCLNHNLPUFTI-KNKQGSTJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.78952783
• LogD (pH = 7.4): 1.9695271
• Log P: 2.8241413
• 摩尔折射率: 118.837 cm^3
• 极化性: 44.61288 Å^3
• 极化表面积: 53.96 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: 2.74
• LOG S: -3.47
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 5