(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(6-oxo-1,6-dihydropyridine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 336889
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3c[nH]c(=O)cc3)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C22H29N3O3/c26-20-8-6-17(14-23-20)22(28)24-12-11-19-18(15-24)7-9-21(27)25(19)13-10-16-4-2-1-3-5-16/h4,6,8,14,18-19H,1-3,5,7,9-13,15H2,(H,23,26)/t18-,19+/m0/s1
• InChIKey: FZQCBXHNHMFFRL-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(6-oxo-1,6-dihydropyridine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(6-oxo-1H-pyridine-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.587159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6929043
• LogD (pH = 7.4): 0.6926593
• Log P: 0.6929093
• 摩尔折射率: 109.2955 cm^3
• 极化性: 41.24473 Å^3
• 极化表面积: 69.72 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: 1.54
• LOG S: -3.31
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4