[(4aS,8aR)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 819575
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: [C@]12(CN(Cc3n[nH]c(c3)C(C)(C)C)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H30N4O/c1-16(2,3)15-9-13(19-20-15)10-21-8-5-14-17(11-21,12-22)6-4-7-18-14/h9,14,18,22H,4-8,10-12H2,1-3H3,(H,19,20)/t14-,17-/m1/s1
• InChIKey: HJDYZMTXJWNWIP-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.882563
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5227692
• LogD (pH = 7.4): -1.4152467
• Log P: 1.0710539
• 摩尔折射率: 89.8691 cm^3
• 极化性: 35.049942 Å^3
• 极化表面积: 64.18 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: 4
• 质子供体: 3
• Log P: 1.3
• LOG S: -1.54
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 4