(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 837953
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C(=O)N(C)C)C3)O)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C19H31N5O3/c1-5-8-24-14(2)16(11-20-24)17(25)22-9-6-19(27)7-10-23(13-15(19)12-22)18(26)21(3)4/h11,15,27H,5-10,12-13H2,1-4H3/t15-,19-/m1/s1
• InChIKey: ZPJNRZDCBPXLDP-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(5-methyl-1-propylpyrazole-4-carbonyl)-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]octahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.386757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73861957
• LogD (pH = 7.4): -0.73857594
• Log P: -0.73857534
• 摩尔折射率: 115.2182 cm^3
• 极化性: 39.00594 Å^3
• 极化表面积: 81.91 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: 1
• Log P: 0.12
• LOG S: -3.37
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 3