(4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-(4-methylbenzoyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 432329
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3ccc(cc3)C)CC2)CCC1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26N2O4/c1-16-2-5-18(6-3-16)24(28)25-11-10-20-19(14-25)7-9-23(27)26(20)13-17-4-8-21-22(12-17)30-15-29-21/h2-6,8,12,19-20H,7,9-11,13-15H2,1H3/t19-,20+/m1/s1
• InChIKey: OWXWEORNDLYCAT-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-(4-methylbenzoyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-(4-methylbenzoyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylbenzoyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

Provided by Chembridge

• Log P: 2.12
• LOG S: -3.23
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 112.7129 cm^3
• 极化性: 43.31249 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6576312
• LogD (pH = 7.4): 2.6576314
• Log P: 2.6576316