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

• ChemBase编号: 387567
• 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)nccc1NC(C)C
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1nccc(n1)NC(C)C)N1CCOCC1
• InChI: InChI=1S/C22H37N5O2/c1-17(2)24-20-5-8-23-21(25-20)27-9-6-18-14-19(26-10-12-29-13-11-26)4-7-22(18,15-27)16-28-3/h5,8,17-19H,4,6-7,9-16H2,1-3H3,(H,23,24,25)/t18-,19-,22+/m1/s1
• InChIKey: QMCZWZULWFOLQV-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-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]-N-isopropylpyrimidin-4-amine
• 别名: N-isopropyl-2-[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2960671
• LogD (pH = 7.4): 1.5363094
• Log P: 2.4488373
• 摩尔折射率: 118.7284 cm^3
• 极化性: 44.689396 Å^3
• 极化表面积: 62.75 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: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.81
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 6