1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-3-amino-3-(3,4-dimethoxyphenyl)propan-1-one

• ChemBase编号: 325554
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1(C(=O)CC(c2cc(c(cc2)OC)OC)N)C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)N
• InChI: InChI=1S/C19H28N2O5/c1-25-17-4-3-11(7-18(17)26-2)14(20)8-19(24)21-9-12-5-15(22)16(23)6-13(12)10-21/h3-4,7,12-16,22-23H,5-6,8-10,20H2,1-2H3/t12-,13+,14?,15+,16-
• InChIKey: NXHHVQLEIBFOGX-ZOQHGWCTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-3-amino-3-(3,4-dimethoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-3-amino-3-(3,4-dimethoxyphenyl)propan-1-one
• 别名: (3aR*,5R*,6S*,7aS*)-2-[3-amino-3-(3,4-dimethoxyphenyl)propanoyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.897202
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.463712
• LogD (pH = 7.4): -1.9168605
• Log P: -0.70162326
• 摩尔折射率: 96.4426 cm^3
• 极化性: 38.168335 Å^3
• 极化表面积: 105.25 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: 6
• 质子供体: 3
• Log P: -0.15
• LOG S: -3.04
• 极化表面积: 105.25 Å^2
• 可自由旋转的化学键: 5