(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-decahydroisoquinoline

• ChemBase编号: 434102
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(n2c(nn1)cccc2)N1C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1nnc2n1cccc2)N1CCOCC1
• InChI: InChI=1S/C21H31N5O2/c1-27-16-21-7-5-18(24-10-12-28-13-11-24)14-17(21)6-9-25(15-21)20-23-22-19-4-2-3-8-26(19)20/h2-4,8,17-18H,5-7,9-16H2,1H3/t17-,18-,21+/m1/s1
• InChIKey: CWDKRLRYGKVPSY-OPYAIIAOSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yl-2-[1,2,4]triazolo[4,3-a]pyridin-3-yldecahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1780641
• LogD (pH = 7.4): 0.5940537
• Log P: 1.3630449
• 摩尔折射率: 112.0113 cm^3
• 极化性: 41.891335 Å^3
• 极化表面积: 55.13 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: 0
• Log P: 0.79
• LOG S: -1.68
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4