(4aS,8aR)-1-(2-aminoethyl)-6-(5-fluoro-1H-indole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 401175
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCN)CC2)[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H23FN4O2/c20-14-2-3-15-13(9-14)10-16(22-15)19(26)23-7-5-17-12(11-23)1-4-18(25)24(17)8-6-21/h2-3,9-10,12,17,22H,1,4-8,11,21H2/t12-,17+/m0/s1
• InChIKey: YZXUDHXOYJWLRB-YVEFUNNKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-(5-fluoro-1H-indole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-(5-fluoro-1H-indole-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(5-fluoro-1H-indol-2-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• LogD (pH = 7.4): -1.5792819
• Log P: 0.16098478
• 摩尔折射率: 96.4224 cm^3
• 极化性: 37.72716 Å^3
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.401467
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7792122

Provided by Chembridge

• Log P: -0.35
• LOG S: -2.82
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2