4-{1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-1-oxopropan-2-yl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 330495
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: C(=O)(N1[C@H]2[C@@H](CN(Cc3cscc3)CC2)CCC1)C(c1n[nH]c(=O)c2c1cccc2)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)N1CCC[C@H]2[C@H]1CCN(C2)Cc1cscc1
• InChI: InChI=1S/C24H28N4O2S/c1-16(22-19-6-2-3-7-20(19)23(29)26-25-22)24(30)28-10-4-5-18-14-27(11-8-21(18)28)13-17-9-12-31-15-17/h2-3,6-7,9,12,15-16,18,21H,4-5,8,10-11,13-14H2,1H3,(H,26,29)/t16?,18-,21-/m1/s1
• InChIKey: BZSQTBQJVCZHEW-QHNQYTFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-1-oxopropan-2-yl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-octahydro-1,6-naphthyridin-1-yl]-1-oxopropan-2-yl}-2H-phthalazin-1-one
• 别名: 4-{1-methyl-2-oxo-2-[(4aR*,8aR*)-6-(3-thienylmethyl)octahydro-1,6-naphthyridin-1(2H)-yl]ethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 11.045541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16637236
• LogD (pH = 7.4): 1.5235488
• Log P: 2.8927388
• 摩尔折射率: 122.9858 cm^3
• 极化性: 46.61174 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -4.28
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4