(4aR,8aR)-7-(6-cyanopyridine-3-carbonyl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 498937
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@@](CCN(C(=O)c3cnc(C#N)cc3)C2)(CC1)O
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C18H23N5O3/c1-21(2)17(25)23-8-6-18(26)5-7-22(11-14(18)12-23)16(24)13-3-4-15(9-19)20-10-13/h3-4,10,14,26H,5-8,11-12H2,1-2H3/t14-,18-/m1/s1
• InChIKey: PPTGCACFKKABNZ-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-(6-cyanopyridine-3-carbonyl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-(6-cyanopyridine-3-carbonyl)-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-[(6-cyanopyridin-3-yl)carbonyl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.386757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2210537
• LogD (pH = 7.4): -1.221053
• Log P: -1.221053
• 摩尔折射率: 95.0852 cm^3
• 极化性: 35.937252 Å^3
• 极化表面积: 100.77 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: 5
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.58
• 极化表面积: 100.77 Å^2
• 可自由旋转的化学键: 1