3-(1-benzothiophen-7-yl)-6-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(cyclopropylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 726219
• 分子式: C28H28N2O2S
• 平均质量: 456.59912
• 单一同位素质量: 456.18714915
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)[C@H]1[C@H]3C=C[C@@H](C1)C3)C2)c1c2sccc2ccc1)CC1CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1scc2
• InChI: InChI=1S/C28H28N2O2S/c31-27(23-13-18-6-7-20(23)12-18)29-10-8-25-21(16-29)14-24(28(32)30(25)15-17-4-5-17)22-3-1-2-19-9-11-33-26(19)22/h1-3,6-7,9,11,14,17-18,20,23H,4-5,8,10,12-13,15-16H2/t18-,20+,23-/m1/s1
• InChIKey: PHNYJCDDRXOZTH-QMHWCDLVSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzothiophen-7-yl)-6-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(cyclopropylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(1-benzothiophen-7-yl)-6-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(cyclopropylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(1-benzothien-7-yl)-6-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-1-(cyclopropylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.614478
• LogD (pH = 7.4): 3.6144824
• Log P: 3.6144826
• 摩尔折射率: 133.7106 cm^3
• 极化性: 51.449936 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.82
• LOG S: -6.69
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4