(4aR,6R,8aS)-2-(1H-imidazol-4-ylmethyl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase编号: 684837
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1nc[nH]c1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1c[nH]cn1)N1CCOCC1
• InChI: InChI=1S/C19H32N4O2/c1-24-14-19-4-2-18(23-6-8-25-9-7-23)10-16(19)3-5-22(13-19)12-17-11-20-15-21-17/h11,15-16,18H,2-10,12-14H2,1H3,(H,20,21)/t16-,18-,19+/m1/s1
• InChIKey: QOMUVWASDJKYNW-QRQLOZEOSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-2-(1H-imidazol-4-ylmethyl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-2-(1H-imidazol-4-ylmethyl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-2-(1H-imidazol-4-ylmethyl)-8a-(methoxymethyl)-6-(4-morpholinyl)decahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 12.908654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0540957
• LogD (pH = 7.4): -0.7483056
• Log P: 0.6492977
• 摩尔折射率: 98.9901 cm^3
• 极化性: 38.856853 Å^3
• 极化表面积: 53.62 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: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -0.45
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 5