(4aR,8aS)-1-(3,3-diphenylpropyl)-6-(pyridin-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 528387
• 分子式: C29H33N3O
• 平均质量: 439.59182
• 单一同位素质量: 439.26236269
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ncccc2)CCC1=O)CCC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CCC(c1ccccc1)c1ccccc1)CCN(C2)Cc1ccccn1
• InChI: InChI=1S/C29H33N3O/c33-29-15-14-25-21-31(22-26-13-7-8-18-30-26)19-17-28(25)32(29)20-16-27(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-13,18,25,27-28H,14-17,19-22H2/t25-,28+/m1/s1
• InChIKey: WMICSWQKYOJQNL-NAKRPHOHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(3,3-diphenylpropyl)-6-(pyridin-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(3,3-diphenylpropyl)-6-(pyridin-2-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(3,3-diphenylpropyl)-6-(2-pyridinylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0109432
• LogD (pH = 7.4): 3.7128997
• Log P: 4.1822333
• 摩尔折射率: 132.8962 cm^3
• 极化性: 52.041855 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.31
• LOG S: -4.09
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7