(4aR,8aR)-7-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 686315
• 分子式: C19H29N5O4
• 平均质量: 391.46466
• 单一同位素质量: 391.22195443
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C[C@H]2[C@](CCN(C(=O)N(C)C)C2)(CC1)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H29N5O4/c1-13-9-14(2)24(17(26)20-13)12-16(25)22-7-5-19(28)6-8-23(11-15(19)10-22)18(27)21(3)4/h9,15,28H,5-8,10-12H2,1-4H3/t15-,19-/m1/s1
• InChIKey: SBQBVCCOQHIPRR-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.380498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3627555
• LogD (pH = 7.4): -2.362755
• Log P: -2.362755
• 摩尔折射率: 104.934 cm^3
• 极化性: 39.495758 Å^3
• 极化表面积: 96.76 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: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.61
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 2