(4aS,8aR)-1-(2-aminoethyl)-6-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 415137
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C19H29N5O2/c1-22-18(14-4-2-3-5-15(14)21-22)19(26)23-10-8-16-13(12-23)6-7-17(25)24(16)11-9-20/h13,16H,2-12,20H2,1H3/t13-,16+/m0/s1
• InChIKey: ZADGHCHDTALCHD-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2667208
• LogD (pH = 7.4): -2.0667129
• Log P: -0.32644892
• 摩尔折射率: 111.0813 cm^3
• 极化性: 37.93886 Å^3
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.61
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 3