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

• ChemBase编号: 436930
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3c([nH]nc3C)C)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H29N5O2/c1-12-15(13(2)21-20-12)4-6-17(24)22-9-7-16-14(11-22)3-5-18(25)23(16)10-8-19/h14,16H,3-11,19H2,1-2H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: WBQUSXPXKCGQQI-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8842545
• LogD (pH = 7.4): -2.680937
• Log P: -0.94063073
• 摩尔折射率: 97.323 cm^3
• 极化性: 37.104443 Å^3
• 极化表面积: 95.32 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: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.15
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5