(4aS,8aR)-1-(3-aminopropyl)-6-[(3-methyl-1H-indol-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 738208
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1([nH]c2c(c1C)cccc2)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCN)CC1
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C21H30N4O/c1-15-17-5-2-3-6-18(17)23-19(15)14-24-12-9-20-16(13-24)7-8-21(26)25(20)11-4-10-22/h2-3,5-6,16,20,23H,4,7-14,22H2,1H3/t16-,20+/m0/s1
• InChIKey: PZKJXQAWSNGVLQ-OXJNMPFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -2.5775187
• Log P: 1.2350683
• 摩尔折射率: 105.7835 cm^3
• 极化性: 42.231407 Å^3
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.766682
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.9313593

Provided by Chembridge

• Log P: 1.88
• LOG S: -3.39
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2