1-[(4aR,8aS)-6-(pyridine-2-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-2-cyclopentyl-2-phenylethan-1-one

• ChemBase编号: 604177
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: C(=O)(N1[C@@H]2[C@@H](CN(C(=O)c3ncccc3)CC2)CCC1)C(c1ccccc1)C1CCCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccccn1)C(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C27H33N3O2/c31-26(23-14-6-7-16-28-23)29-18-15-24-22(19-29)13-8-17-30(24)27(32)25(21-11-4-5-12-21)20-9-2-1-3-10-20/h1-3,6-7,9-10,14,16,21-22,24-25H,4-5,8,11-13,15,17-19H2/t22-,24+,25?/m1/s1
• InChIKey: JXUOAYGKKXIYNC-JNLGJKASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-(pyridine-2-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-2-cyclopentyl-2-phenylethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-(pyridine-2-carbonyl)-octahydro-1,6-naphthyridin-1-yl]-2-cyclopentyl-2-phenylethanone
• 别名: (4aR*,8aS*)-1-[cyclopentyl(phenyl)acetyl]-6-(2-pyridinylcarbonyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 极化性: 48.507397 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6777809
• LogD (pH = 7.4): 3.677801
• Log P: 3.6778011
• 摩尔折射率: 125.2548 cm^3

Provided by Chembridge

• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -5.43