3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 432791
• 分子式: C30H28N2O2S
• 平均质量: 480.62052
• 单一同位素质量: 480.18714915
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)[C@H]1[C@@H](C1)c1ccccc1)C2)c1c2sccc2ccc1)CC1CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1scc2
• InChI: InChI=1S/C30H28N2O2S/c33-29(26-16-24(26)20-5-2-1-3-6-20)31-13-11-27-22(18-31)15-25(30(34)32(27)17-19-9-10-19)23-8-4-7-21-12-14-35-28(21)23/h1-8,12,14-15,19,24,26H,9-11,13,16-18H2/t24-,26+/m0/s1
• InChIKey: JVBZKTGLOUFRAE-AZGAKELHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(1-benzothien-7-yl)-1-(cyclopropylmethyl)-6-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-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): 4.397777
• LogD (pH = 7.4): 4.3977776
• Log P: 4.3977776
• 摩尔折射率: 140.7406 cm^3
• 极化性: 54.659073 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.43
• LOG S: -7.61
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5