1-[(4aR,8aR)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethan-1-one

• ChemBase编号: 615703
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CN(C(=O)Cc4c(OC)cccc4)CC3)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: COc1ccccc1CC(=O)N1CC[C@@H]2[C@@H](C1)CCCN2C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C24H31N3O3/c1-16-13-17(2)25-23(16)24(29)27-11-6-8-19-15-26(12-10-20(19)27)22(28)14-18-7-4-5-9-21(18)30-3/h4-5,7,9,13,19-20,25H,6,8,10-12,14-15H2,1-3H3/t19-,20-/m1/s1
• InChIKey: BHDFSZMUKNBVEF-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone
• 别名: (4aR*,8aR*)-1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-6-[(2-methoxyphenyl)acetyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 15.0719185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.364834
• LogD (pH = 7.4): 2.3648345
• Log P: 2.3648345
• 摩尔折射率: 117.9502 cm^3
• 极化性: 44.679443 Å^3
• 极化表面积: 65.64 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -5.52
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3