(4aS,8aR)-1-(2-aminoethyl)-6-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 458557
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(c(cc2)OC)CC=C)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(c(c1)CC=C)OC
• InChI: InChI=1S/C21H31N3O2/c1-3-4-17-13-16(5-7-20(17)26-2)14-23-11-9-19-18(15-23)6-8-21(25)24(19)12-10-22/h3,5,7,13,18-19H,1,4,6,8-12,14-15,22H2,2H3/t18-,19+/m0/s1
• InChIKey: YGCZITJAXVNVOC-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-allyl-4-methoxybenzyl)-1-(2-aminoethyl)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): -4.383038
• LogD (pH = 7.4): -1.4783131
• Log P: 1.5838236
• 摩尔折射率: 105.6634 cm^3
• 极化性: 41.1907 Å^3
• 极化表面积: 58.8 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: 2.21
• LOG S: -3.69
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 7