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

• ChemBase编号: 540946
• 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)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C21H30N4O/c1-15-17-5-3-4-6-18(17)23-19(15)14-24-11-9-20-16(13-24)7-8-21(26)25(20)12-10-22-2/h3-6,16,20,22-23H,7-14H2,1-2H3/t16-,20+/m0/s1
• InChIKey: ZYRWDILAQNEWGU-OXJNMPFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.766682
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.730934
• LogD (pH = 7.4): -2.050064
• Log P: 1.607689
• 摩尔折射率: 105.6927 cm^3
• 极化性: 42.231407 Å^3
• 极化表面积: 51.37 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: 1.89
• LOG S: -3.4
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 5