[(4aS,8aR)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-6-propyl-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 852057
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: c1(C(=O)N2[C@H]3[C@](CN(CC3)CCC)(CO)CCC2)c(n(c(c1)C)CC)C
• Canonical SMILES: CCCN1CC[C@@H]2[C@](C1)(CO)CCCN2C(=O)c1cc(n(c1C)CC)C
• InChI: InChI=1S/C21H35N3O2/c1-5-10-22-12-8-19-21(14-22,15-25)9-7-11-24(19)20(26)18-13-16(3)23(6-2)17(18)4/h13,19,25H,5-12,14-15H2,1-4H3/t19-,21-/m1/s1
• InChIKey: YUSNOOLEDBMCEY-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-6-propyl-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-6-propyl-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-6-propyloctahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.022797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2997353
• LogD (pH = 7.4): 0.29587442
• Log P: 1.8988053
• 摩尔折射率: 107.7604 cm^3
• 极化性: 40.787968 Å^3
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.63
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 5