(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(5,6,7,8-tetrahydroquinolin-2-yl)-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 828042
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(c1nc3c(cc1)CCCC3)C2)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)c1ccc2c(n1)CCCC2)O)N(C)C
• InChI: InChI=1S/C20H30N4O2/c1-22(2)19(25)24-12-10-20(26)9-11-23(13-16(20)14-24)18-8-7-15-5-3-4-6-17(15)21-18/h7-8,16,26H,3-6,9-14H2,1-2H3/t16-,20-/m1/s1
• InChIKey: PRROQGPOYDVPCN-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(5,6,7,8-tetrahydroquinolin-2-yl)-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(5,6,7,8-tetrahydroquinolin-2-yl)-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-(5,6,7,8-tetrahydroquinolin-2-yl)octahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.386916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30465126
• LogD (pH = 7.4): 1.0210515
• Log P: 1.2676796
• 摩尔折射率: 102.6643 cm^3
• 极化性: 38.8239 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.81
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 1