(4aS,8aR)-1-(2-aminoethyl)-6-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 334053
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(c2c(o1)ccc(c2)C)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)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C21H29N3O2/c1-14-3-5-19-17(11-14)15(2)20(26-19)13-23-9-7-18-16(12-23)4-6-21(25)24(18)10-8-22/h3,5,11,16,18H,4,6-10,12-13,22H2,1-2H3/t16-,18+/m0/s1
• InChIKey: WPEDEUMXVGDCTF-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -1.8295594
• Log P: 1.7488914
• 摩尔折射率: 103.7139 cm^3
• 极化性: 41.304073 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.495368

Provided by Chembridge

• Log P: 2.65
• LOG S: -4.05
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1