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

• ChemBase编号: 538952
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nc(ccn1)N)N1C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1nccc(n1)N)N1CCOCC1
• InChI: InChI=1S/C19H31N5O2/c1-25-14-19-5-2-16(23-8-10-26-11-9-23)12-15(19)4-7-24(13-19)18-21-6-3-17(20)22-18/h3,6,15-16H,2,4-5,7-14H2,1H3,(H2,20,21,22)/t15-,16-,19+/m1/s1
• InChIKey: YOZIWGRLSKCLIB-MDZRGWNJSA-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]pyrimidin-4-amine
• IUPAC传统名: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]pyrimidin-4-amine
• 别名: 2-[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-(4-morpholinyl)octahydro-2(1H)-isoquinolinyl]-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4282167
• LogD (pH = 7.4): 0.41841748
• Log P: 1.3737501
• 摩尔折射率: 104.0676 cm^3
• 极化性: 39.17277 Å^3
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.07
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 4