(4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(1-methyl-1H-pyrrol-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 818616
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1([C@@H]2[C@@H](CN(Cc3n(ccc3)C)CC2)CCC1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1ccc3c(c1)OCO3)CCN(C2)Cc1cccn1C
• InChI: InChI=1S/C22H27N3O3/c1-23-9-2-3-18(23)14-24-10-8-19-17(13-24)5-7-22(26)25(19)12-16-4-6-20-21(11-16)28-15-27-20/h2-4,6,9,11,17,19H,5,7-8,10,12-15H2,1H3/t17-,19+/m1/s1
• InChIKey: WALZGHCNUNPIMY-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(1-methyl-1H-pyrrol-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(1-methylpyrrol-2-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(1,3-benzodioxol-5-ylmethyl)-6-[(1-methyl-1H-pyrrol-2-yl)methyl]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): -1.0107294
• LogD (pH = 7.4): 0.69606113
• Log P: 2.0111759
• 摩尔折射率: 106.8756 cm^3
• 极化性: 41.542473 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -1.65
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4