(4aS,8aR)-1-(2-aminoethyl)-6-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 781732
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C20H27FN4O/c1-23-17(11-15-10-16(21)3-4-18(15)23)13-24-8-6-19-14(12-24)2-5-20(26)25(19)9-7-22/h3-4,10-11,14,19H,2,5-9,12-13,22H2,1H3/t14-,19+/m0/s1
• InChIKey: MRQQREZPKFJKOT-IFXJQAMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.897735
• LogD (pH = 7.4): -1.9770669
• Log P: 1.0280652
• 摩尔折射率: 100.99 cm^3
• 极化性: 39.99783 Å^3
• 极化表面积: 54.5 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.29
• 极化表面积: 54.5 Å^2
• 可自由旋转的化学键: 4