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

• ChemBase编号: 316672
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: c1(nc(ccn1)NCC)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)NCC)N1CCOCC1
• InChI: InChI=1S/C21H35N5O2/c1-3-22-19-5-8-23-20(24-19)26-9-6-17-14-18(25-10-12-28-13-11-25)4-7-21(17,15-26)16-27-2/h5,8,17-18H,3-4,6-7,9-16H2,1-2H3,(H,22,23,24)/t17-,18-,21+/m1/s1
• InChIKey: VTTMUQQACWBWSS-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-ethylpyrimidin-4-amine
• IUPAC传统名: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]-N-ethylpyrimidin-4-amine
• 别名: N-ethyl-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): -1.7234727
• LogD (pH = 7.4): 1.1127816
• Log P: 2.032262
• 摩尔折射率: 114.3096 cm^3
• 极化性: 42.8498 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: 2.78
• LOG S: -3.41
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 6