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

• ChemBase编号: 508547
• 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)Cc2cnccc2)CCC1=O)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1cccnc1)C
• InChI: InChI=1S/C19H30N4O/c1-21(2)10-4-11-23-18-8-12-22(14-16-5-3-9-20-13-16)15-17(18)6-7-19(23)24/h3,5,9,13,17-18H,4,6-8,10-12,14-15H2,1-2H3/t17-,18+/m1/s1
• InChIKey: BDXWITKYJZRJKT-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[3-(dimethylamino)propyl]-6-(3-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): -5.8675656
• LogD (pH = 7.4): -2.6786032
• Log P: 0.30083972
• 摩尔折射率: 97.6907 cm^3
• 极化性: 38.015614 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: 0.68
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5