[(4aS,8aR)-6-(3,5-dichloro-4-methylbenzoyl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 550251
• 分子式: C17H22Cl2N2O2
• 平均质量: 357.27478
• 单一同位素质量: 356.10583331
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C17H22Cl2N2O2/c1-11-13(18)7-12(8-14(11)19)16(23)21-6-3-15-17(9-21,10-22)4-2-5-20-15/h7-8,15,20,22H,2-6,9-10H2,1H3/t15-,17-/m1/s1
• InChIKey: DWMJAJGACPBRGH-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-(3,5-dichloro-4-methylbenzoyl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-(3,5-dichloro-4-methylbenzoyl)-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-(3,5-dichloro-4-methylbenzoyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.02317
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.90353674
• LogD (pH = 7.4): -0.0071611684
• Log P: 2.298447
• 摩尔折射率: 93.1404 cm^3
• 极化性: 35.972942 Å^3
• 极化表面积: 52.57 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: 2.26
• LOG S: -3.73
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2