1-[(4aR,8aR)-6-[2-(2-methoxyphenyl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-2-cyclopentyl-2-phenylethan-1-one

• ChemBase编号: 752406
• 分子式: C30H38N2O3
• 平均质量: 474.63432
• 单一同位素质量: 474.28824309
• SMILES: C(=O)(N1[C@H]2[C@@H](CN(C(=O)Cc3c(OC)cccc3)CC2)CCC1)C(c1ccccc1)C1CCCC1
• Canonical SMILES: COc1ccccc1CC(=O)N1CC[C@@H]2[C@@H](C1)CCCN2C(=O)C(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C30H38N2O3/c1-35-27-16-8-7-14-24(27)20-28(33)31-19-17-26-25(21-31)15-9-18-32(26)30(34)29(23-12-5-6-13-23)22-10-3-2-4-11-22/h2-4,7-8,10-11,14,16,23,25-26,29H,5-6,9,12-13,15,17-21H2,1H3/t25-,26-,29?/m1/s1
• InChIKey: UBVQXLWIGWZQAM-CRMLLVLTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.332113
• LogD (pH = 7.4): 4.3321176
• Log P: 4.3321176
• 摩尔折射率: 138.2983 cm^3
• 极化性: 53.97846 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -6.07
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5