(4aR,8aR)-7-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 659842
• 分子式: C21H34N6O2
• 平均质量: 402.53366
• 单一同位素质量: 402.27432436
• SMILES: n1c(N2C[C@H]3[C@](CCN(C(=O)N(C)C)C3)(CC2)O)c(c(nc1N1CCCC1)C)C
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)c1nc(nc(c1C)C)N1CCCC1)O)N(C)C
• InChI: InChI=1S/C21H34N6O2/c1-15-16(2)22-19(25-9-5-6-10-25)23-18(15)26-11-7-21(29)8-12-27(14-17(21)13-26)20(28)24(3)4/h17,29H,5-14H2,1-4H3/t17-,21-/m1/s1
• InChIKey: VKOUSAUYOBCXQL-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.386915
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.55082685
• LogD (pH = 7.4): 0.7763536
• Log P: 1.0730904
• 摩尔折射率: 115.9754 cm^3
• 极化性: 42.771366 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 2.59
• LOG S: -4.35
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 2