(4aS,8aS)-2-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 713995
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: [C@@]12([C@H](CN(Cc3cc(c(cc3)OC)CC=C)CC1)CNCC2)O
• Canonical SMILES: C=CCc1cc(ccc1OC)CN1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C19H28N2O2/c1-3-4-16-11-15(5-6-18(16)23-2)13-21-10-8-19(22)7-9-20-12-17(19)14-21/h3,5-6,11,17,20,22H,1,4,7-10,12-14H2,2H3/t17-,19-/m0/s1
• InChIKey: YCKNASUWUFWRFD-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-(3-allyl-4-methoxybenzyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.391211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3217514
• LogD (pH = 7.4): -0.99839216
• Log P: 1.6152278
• 摩尔折射率: 94.2779 cm^3
• 极化性: 36.923683 Å^3
• 极化表面积: 44.73 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: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.05
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5