(4aS,8aR)-4a-(hydroxymethyl)-N-(2-phenylphenyl)-decahydro-1,6-naphthyridine-6-carboxamide

• ChemBase编号: 362477
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1C[C@@]2([C@H](NCCC2)CC1)CO)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-16-22-12-6-13-23-20(22)11-14-25(15-22)21(27)24-19-10-5-4-9-18(19)17-7-2-1-3-8-17/h1-5,7-10,20,23,26H,6,11-16H2,(H,24,27)/t20-,22-/m1/s1
• InChIKey: BBCZQKCYSMUKNM-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-4a-(hydroxymethyl)-N-(2-phenylphenyl)-decahydro-1,6-naphthyridine-6-carboxamide
• IUPAC传统名: (4aS,8aR)-4a-(hydroxymethyl)-N-(2-phenylphenyl)-octahydro-1,6-naphthyridine-6-carboxamide
• 别名: (4aS*,8aR*)-N-2-biphenylyl-4a-(hydroxymethyl)octahydro-1,6-naphthyridine-6(2H)-carboxamide

理论计算性质

JChem

• 极化性: 42.73672 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.777886
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.92429155
• LogD (pH = 7.4): -0.027864829
• Log P: 2.277686
• 摩尔折射率: 108.0871 cm^3

Provided by Chembridge

• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 3
• Log P: 2.43
• LOG S: -3.94