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

• ChemBase编号: 839669
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: N1([C@H]2[C@H](CN(Cc3cn(nc3)CC=C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cnn(c1)CC=C
• InChI: InChI=1S/C18H29N5O/c1-3-8-22-13-15(11-20-22)12-21-9-6-17-16(14-21)4-5-18(24)23(17)10-7-19-2/h3,11,13,16-17,19H,1,4-10,12,14H2,2H3/t16-,17+/m0/s1
• InChIKey: FICHJGNYUVUEPV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-allyl-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): -5.6555667
• LogD (pH = 7.4): -2.831985
• Log P: 0.23461436
• 摩尔折射率: 107.7536 cm^3
• 极化性: 37.317406 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: 0.29
• LOG S: -3.17
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7