1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 569405
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1C[C@@]2([C@H](NCCC2)CC1)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C22H31N3O2/c1-14-5-6-15(2)21-20(14)17(16(3)24-21)11-19(27)25-10-7-18-22(12-25,13-26)8-4-9-23-18/h5-6,18,23-24,26H,4,7-13H2,1-3H3/t18-,22-/m1/s1
• InChIKey: QZLJYWAYUOAUQN-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: [(4aS*,8aR*)-6-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.018247
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3197174
• LogD (pH = 7.4): -0.42335448
• Log P: 1.8822677
• 摩尔折射率: 108.8596 cm^3
• 极化性: 42.98516 Å^3
• 极化表面积: 68.36 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: 3
• 质子供体: 3
• Log P: 2.51
• LOG S: -4.04
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 3