(4aS,8aS)-N-cyclohexyl-4a-hydroxy-7-(pyrazin-2-yl)-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 414880
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)(N1C[C@H]2[C@@](CC1)(CCN(C2)c1nccnc1)O)NC1CCCCC1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)c1cnccn1)O)NC1CCCCC1
• InChI: InChI=1S/C19H29N5O2/c25-18(22-16-4-2-1-3-5-16)24-11-7-19(26)6-10-23(13-15(19)14-24)17-12-20-8-9-21-17/h8-9,12,15-16,26H,1-7,10-11,13-14H2,(H,22,25)/t15-,19-/m0/s1
• InChIKey: MCVRWZDVMYPWPF-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-N-cyclohexyl-4a-hydroxy-7-(pyrazin-2-yl)-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aS,8aS)-N-cyclohexyl-4a-hydroxy-7-(pyrazin-2-yl)-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aS*,8aS*)-N-cyclohexyl-4a-hydroxy-7-pyrazin-2-yloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.267505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29931778
• LogD (pH = 7.4): 0.29942998
• Log P: 0.29943147
• 摩尔折射率: 99.5665 cm^3
• 极化性: 38.100807 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.31
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 2