(4aR,8aR)-7-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 736750
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1C[C@H]2[C@](CCN(C(=O)N(C)C)C2)(CC1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1[nH]c2c(c1C)cccc2C)O)N(C)C
• InChI: InChI=1S/C22H32N4O2/c1-15-6-5-7-18-16(2)19(23-20(15)18)14-25-10-8-22(28)9-11-26(13-17(22)12-25)21(27)24(3)4/h5-7,17,23,28H,8-14H2,1-4H3/t17-,22-/m1/s1
• InChIKey: HQQIXUNIWKXDED-VGOFRKELSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.387582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4198037
• LogD (pH = 7.4): 0.33383447
• Log P: 1.4436831
• 摩尔折射率: 112.6098 cm^3
• 极化性: 44.193073 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: 1.99
• LOG S: -3.7
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 2