(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{4-[(propan-2-yl)carbamoyl]pyridin-2-yl}-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 638308
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(c1cc(C(=O)NC(C)C)ccn1)C2)O
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O)C
• InChI: InChI=1S/C20H31N5O3/c1-14(2)22-18(26)15-5-8-21-17(11-15)24-9-6-20(28)7-10-25(13-16(20)12-24)19(27)23(3)4/h5,8,11,14,16,28H,6-7,9-10,12-13H2,1-4H3,(H,22,26)/t16-,20-/m1/s1
• InChIKey: LUPYKSYMFRSPIN-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{4-[(propan-2-yl)carbamoyl]pyridin-2-yl}-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-7-[4-(isopropylcarbamoyl)pyridin-2-yl]-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-7-{4-[(isopropylamino)carbonyl]pyridin-2-yl}-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.102148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27093855
• LogD (pH = 7.4): -0.21160668
• Log P: -0.21079122
• 摩尔折射率: 108.7484 cm^3
• 极化性: 40.731945 Å^3
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.41
• LOG S: -2.15
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 3