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

• ChemBase编号: 684624
• 分子式: C28H29N3OS
• 平均质量: 455.61436
• 单一同位素质量: 455.20313356
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C(Cc1ncccc1)C)c1c2sccc2ccc1)CC1CC1
• Canonical SMILES: CC(N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1scc2)Cc1ccccn1
• InChI: InChI=1S/C28H29N3OS/c1-19(15-23-6-2-3-12-29-23)30-13-10-26-22(18-30)16-25(28(32)31(26)17-20-8-9-20)24-7-4-5-21-11-14-33-27(21)24/h2-7,11-12,14,16,19-20H,8-10,13,15,17-18H2,1H3
• InChIKey: JUFORTFEDVSIPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[1-(pyridin-2-yl)propan-2-yl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[1-(pyridin-2-yl)propan-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(1-benzothien-7-yl)-1-(cyclopropylmethyl)-6-[1-methyl-2-(2-pyridinyl)ethyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4398608
• LogD (pH = 7.4): 3.2124503
• Log P: 4.2121243
• 摩尔折射率: 135.4783 cm^3
• 极化性: 52.908333 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.67
• LOG S: -5.62
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6