(4aR,8aS)-1-[3-(dimethylamino)propyl]-6-(pyridin-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 385216
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ncccc2)CCC1=O)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccccn1)C
• InChI: InChI=1S/C19H30N4O/c1-21(2)11-5-12-23-18-9-13-22(14-16(18)7-8-19(23)24)15-17-6-3-4-10-20-17/h3-4,6,10,16,18H,5,7-9,11-15H2,1-2H3/t16-,18+/m1/s1
• InChIKey: NBFLZKUTBPTQFP-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.112698
• LogD (pH = 7.4): -1.979295
• Log P: 0.3823116
• 摩尔折射率: 97.1685 cm^3
• 极化性: 38.016464 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: 0.36
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5