(4aR,8aR)-7-[2-(2-chloro-4-methylphenoxy)ethyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 825559
• 分子式: C20H30ClN3O3
• 平均质量: 395.9235
• 单一同位素质量: 395.19756952
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)CCOc1c(cc(cc1)C)Cl)O
• Canonical SMILES: Cc1ccc(c(c1)Cl)OCCN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C20H30ClN3O3/c1-15-4-5-18(17(21)12-15)27-11-10-23-8-6-20(26)7-9-24(14-16(20)13-23)19(25)22(2)3/h4-5,12,16,26H,6-11,13-14H2,1-3H3/t16-,20-/m1/s1
• InChIKey: RZPSJSCSXPSJSN-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[2-(2-chloro-4-methylphenoxy)ethyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-[2-(2-chloro-4-methylphenoxy)ethyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-[2-(2-chloro-4-methylphenoxy)ethyl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.758901
• LogD (pH = 7.4): 0.9501433
• Log P: 1.4351197
• 摩尔折射率: 107.349 cm^3
• 极化性: 41.651447 Å^3
• 极化表面积: 56.25 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.26
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4