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

• ChemBase编号: 371929
• 分子式: C27H30N2O2S
• 平均质量: 446.6043
• 单一同位素质量: 446.20279921
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)[C@@H]1C[C@@H]1CCC)C2)c1c2sccc2ccc1)CC1CC1
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1scc2
• InChI: InChI=1S/C27H30N2O2S/c1-2-4-19-13-22(19)26(30)28-11-9-24-20(16-28)14-23(27(31)29(24)15-17-7-8-17)21-6-3-5-18-10-12-32-25(18)21/h3,5-6,10,12,14,17,19,22H,2,4,7-9,11,13,15-16H2,1H3/t19-,22+/m0/s1
• InChIKey: HCHMEIRKLDBVPB-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2S)-2-propylcyclopropanecarbonyl]-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,2S)-2-propylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(1-benzothien-7-yl)-1-(cyclopropylmethyl)-6-{[(1R*,2S*)-2-propylcyclopropyl]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): 4.1531096
• LogD (pH = 7.4): 4.153111
• Log P: 4.153111
• 摩尔折射率: 129.8476 cm^3
• 极化性: 50.57772 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.45
• LOG S: -7.04
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4