1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-amino-3-(3,4-dimethoxyphenyl)propan-1-one

• ChemBase编号: 340933
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CC(c2cc(c(cc2)OC)OC)N)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)N1C[C@@H]2[C@H](C1)CC=CC2)N
• InChI: InChI=1S/C19H26N2O3/c1-23-17-8-7-13(9-18(17)24-2)16(20)10-19(22)21-11-14-5-3-4-6-15(14)12-21/h3-4,7-9,14-16H,5-6,10-12,20H2,1-2H3/t14-,15+,16?
• InChIKey: OAMZBWMQTNUGTR-XYPWUTKMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-amino-3-(3,4-dimethoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-amino-3-(3,4-dimethoxyphenyl)propan-1-one
• 别名: 1-(3,4-dimethoxyphenyl)-3-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-3-oxo-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3640115
• LogD (pH = 7.4): 0.1828401
• Log P: 1.3980772
• 摩尔折射率: 94.5282 cm^3
• 极化性: 36.653008 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.72
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5