1-[(4aS,8aR)-1-[3-(dimethylamino)benzoyl]-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]ethan-1-one

• ChemBase编号: 709693
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)[C@H]2[C@](CN(C(=O)C)CC2)(CO)CCC1
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)C(=O)C)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C20H29N3O3/c1-15(25)22-11-8-18-20(13-22,14-24)9-5-10-23(18)19(26)16-6-4-7-17(12-16)21(2)3/h4,6-7,12,18,24H,5,8-11,13-14H2,1-3H3/t18-,20-/m1/s1
• InChIKey: YJWQDYBIJWSQPH-UYAOXDASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.021974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28765067
• LogD (pH = 7.4): 0.29483002
• Log P: 0.29492232
• 摩尔折射率: 102.4841 cm^3
• 极化性: 38.62241 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 0.21
• LOG S: -3.31
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3