(4aR,8aR)-2-(1H-indol-5-ylmethyl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 687827
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc2c([nH]cc2)cc1)O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc2c(c1)cc[nH]2)O
• InChI: InChI=1S/C22H30N4O2/c27-21(25-9-1-2-10-25)26-12-7-22(28)6-11-24(15-19(22)16-26)14-17-3-4-20-18(13-17)5-8-23-20/h3-5,8,13,19,23,28H,1-2,6-7,9-12,14-16H2/t19-,22-/m1/s1
• InChIKey: GJEXCQXHNOPPLU-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-(1H-indol-5-ylmethyl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-(1H-indol-5-ylmethyl)-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(1H-indol-5-ylmethyl)-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.384316
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.121368
• LogD (pH = 7.4): -0.41545358
• Log P: 0.9026367
• 摩尔折射率: 110.1909 cm^3
• 极化性: 43.61597 Å^3
• 极化表面积: 62.81 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: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.28
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 2