[(4aS,8aR)-6-(1,7-dimethyl-1H-indole-2-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 632482
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C20H27N3O2/c1-14-5-3-6-15-11-16(22(2)18(14)15)19(25)23-10-7-17-20(12-23,13-24)8-4-9-21-17/h3,5-6,11,17,21,24H,4,7-10,12-13H2,1-2H3/t17-,20-/m1/s1
• InChIKey: IZXLLYDQHITAMV-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-(1,7-dimethyl-1H-indole-2-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-(1,7-dimethylindole-2-carbonyl)-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.0231695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8691868
• LogD (pH = 7.4): -0.97281086
• Log P: 1.3327968
• 摩尔折射率: 99.3915 cm^3
• 极化性: 39.16383 Å^3
• 极化表面积: 57.5 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: 0.61
• LOG S: -2.21
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 2