(4aS,8aR)-1-(3-methylbutyl)-6-(pyridin-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 481399
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ncccc2)CCC1=O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccccn1)C
• InChI: InChI=1S/C19H29N3O/c1-15(2)8-12-22-18-9-11-21(13-16(18)6-7-19(22)23)14-17-5-3-4-10-20-17/h3-5,10,15-16,18H,6-9,11-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: XDSRXOLHXAXOAA-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methylbutyl)-6-(pyridin-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methylbutyl)-6-(pyridin-2-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methylbutyl)-6-(2-pyridinylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2566647
• LogD (pH = 7.4): 1.4452918
• Log P: 1.9146254
• 摩尔折射率: 92.7062 cm^3
• 极化性: 36.491135 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.17
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5