(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1-methyl-1H-pyrrole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 726286
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3n(ccc3)C)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1cccn1C
• InChI: InChI=1S/C19H25N5O2/c1-22-8-2-3-17(22)19(26)23-9-7-16-14(12-23)4-5-18(25)24(16)10-6-15-11-20-13-21-15/h2-3,8,11,13-14,16H,4-7,9-10,12H2,1H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: STOVQNCKUZGSPA-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1-methyl-1H-pyrrole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1-methylpyrrole-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(1-methyl-1H-pyrrol-2-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8444666
• LogD (pH = 7.4): -0.107452855
• Log P: -0.055447433
• 摩尔折射率: 98.5698 cm^3
• 极化性: 37.23389 Å^3
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.22
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4