2-{2-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

• ChemBase编号: 530799
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1C[C@@]2([C@H](NCCC2)CC1)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C22H28N2O3/c25-15-22-10-4-11-23-20(22)9-12-24(14-22)21(27)13-18-17(7-8-19(18)26)16-5-2-1-3-6-16/h1-3,5-6,20,23,25H,4,7-15H2/t20-,22-/m1/s1
• InChIKey: UXXVDIHHYSGYGF-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• IUPAC传统名: 2-{2-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• 别名: 2-{2-[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]-2-oxoethyl}-3-phenyl-2-cyclopenten-1-one

理论计算性质

JChem

• Acid pKa: 15.020135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1688619
• LogD (pH = 7.4): -1.1932012
• Log P: 1.0233325
• 摩尔折射率: 104.9156 cm^3
• 极化性: 40.863194 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.51
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4