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

• ChemBase编号: 476396
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: n1c(N2C[C@]3([C@@H](C[C@H](N4CCOCC4)CC3)CC2)COC)nccc1N(C)C
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1nccc(n1)N(C)C)N1CCOCC1
• InChI: InChI=1S/C21H35N5O2/c1-24(2)19-5-8-22-20(23-19)26-9-6-17-14-18(25-10-12-28-13-11-25)4-7-21(17,15-26)16-27-3/h5,8,17-18H,4,6-7,9-16H2,1-3H3/t17-,18-,21+/m1/s1
• InChIKey: AXYVXOSTKWSWCL-OPYAIIAOSA-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-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]-N,N-dimethylpyrimidin-4-amine
• 别名: 2-[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]-N,N-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.415892
• LogD (pH = 7.4): 1.4089215
• Log P: 2.31072
• 摩尔折射率: 113.7958 cm^3
• 极化性: 42.849438 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: 2.28
• LOG S: -2.98
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 5