ethyl (4aS,8aR)-6-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 637004
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: [C@@]12(C(=O)OCC)CN(Cc3c(n(nc3)CC=C)C)CC[C@H]1NCCC2
• Canonical SMILES: C=CCn1ncc(c1C)CN1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)OCC
• InChI: InChI=1S/C19H30N4O2/c1-4-10-23-15(3)16(12-21-23)13-22-11-7-17-19(14-22,8-6-9-20-17)18(24)25-5-2/h4,12,17,20H,1,5-11,13-14H2,2-3H3/t17-,19+/m1/s1
• InChIKey: HUXXABMVPSFQQY-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0130544
• LogD (pH = 7.4): -0.7037323
• Log P: 1.5541775
• 摩尔折射率: 110.8365 cm^3
• 极化性: 38.636745 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.67
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7