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

• ChemBase编号: 536622
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(c(n(nc1)CC=C)C)CN1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cnn(c1C)CC=C
• InChI: InChI=1S/C19H31N5O/c1-4-9-24-15(2)17(12-21-24)14-22-10-7-18-16(13-22)5-6-19(25)23(18)11-8-20-3/h4,12,16,18,20H,1,5-11,13-14H2,2-3H3/t16-,18+/m0/s1
• InChIKey: XGGIPMDJKTUAMN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.6411047
• LogD (pH = 7.4): -2.8426785
• Log P: 0.43417567
• 摩尔折射率: 112.9033 cm^3
• 极化性: 39.08047 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.36
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7