(4aR,8aS)-6-{[4-(dimethylamino)phenyl]methyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 720648
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(N(C)C)cc2)CCC1=O)CCCN1C(=O)CCC1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CCCN1CCCC1=O)CCN(C2)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H36N4O2/c1-25(2)21-9-6-19(7-10-21)17-26-16-12-22-20(18-26)8-11-24(30)28(22)15-4-14-27-13-3-5-23(27)29/h6-7,9-10,20,22H,3-5,8,11-18H2,1-2H3/t20-,22+/m1/s1
• InChIKey: QIBRZKNFSIVRBN-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-{[4-(dimethylamino)phenyl]methyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-{[4-(dimethylamino)phenyl]methyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[4-(dimethylamino)benzyl]-1-[3-(2-oxo-1-pyrrolidinyl)propyl]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): -2.1773584
• LogD (pH = 7.4): -0.610371
• Log P: 1.0804533
• 摩尔折射率: 121.4427 cm^3
• 极化性: 46.369774 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.73
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 6