(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1H-indol-5-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 544029
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc3c([nH]cc3)cc2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H27N5O/c28-22-4-2-18-14-26(13-16-1-3-20-17(11-16)5-8-24-20)9-7-21(18)27(22)10-6-19-12-23-15-25-19/h1,3,5,8,11-12,15,18,21,24H,2,4,6-7,9-10,13-14H2,(H,23,25)/t18-,21+/m0/s1
• InChIKey: FCIRVVORQHZJSC-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1H-indol-5-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1H-indol-5-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1H-indol-5-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.101648
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5898297
• LogD (pH = 7.4): -0.32855204
• Log P: 1.4631577
• 摩尔折射率: 109.7942 cm^3
• 极化性: 43.483704 Å^3
• 极化表面积: 68.02 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: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.31
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5