(4aR,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 782316
• 分子式: C24H31N3O4S
• 平均质量: 457.58564
• 单一同位素质量: 457.20352749
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)Cc3nc(sc3)C)CC2)CCC1=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(=O)CC[C@H]3[C@@H]2CCN(C3)C(=O)Cc2csc(n2)C)ccc1OC
• InChI: InChI=1S/C24H31N3O4S/c1-16-25-19(15-32-16)13-24(29)26-10-9-20-18(14-26)5-7-23(28)27(20)11-8-17-4-6-21(30-2)22(12-17)31-3/h4,6,12,15,18,20H,5,7-11,13-14H2,1-3H3/t18-,20+/m1/s1
• InChIKey: ARVNWBTVNCGYCS-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2-methyl-1,3-thiazol-4-yl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.640811
• LogD (pH = 7.4): 1.6421515
• Log P: 1.6421685
• 摩尔折射率: 122.9147 cm^3
• 极化性: 47.58756 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.04
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5