(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-decahydroisoquinoline

• ChemBase编号: 391347
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: n1c2n(nc1CN1C[C@]3([C@@H](C[C@H](N4CCOCC4)CC3)CC1)COC)cccn2
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1nn2c(n1)nccc2)N1CCOCC1
• InChI: InChI=1S/C21H32N6O2/c1-28-16-21-5-3-18(26-9-11-29-12-10-26)13-17(21)4-8-25(15-21)14-19-23-20-22-6-2-7-27(20)24-19/h2,6-7,17-18H,3-5,8-16H2,1H3/t17-,18-,21+/m1/s1
• InChIKey: YOAFKDMKLCDVKI-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[1,5-a]pyrimidin-2-ylmethyl}-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.1990314
• LogD (pH = 7.4): 0.6135157
• Log P: 1.4498473
• 摩尔折射率: 123.6151 cm^3
• 极化性: 43.24232 Å^3
• 极化表面积: 68.02 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: 7
• 质子供体: 0
• Log P: 0.12
• LOG S: -1.21
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5