(4aS,8aR)-1-(3-aminopropyl)-6-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 836053
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCN)CC1
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C19H31N5O/c1-22-19(14-3-4-14)16(11-21-22)13-23-10-7-17-15(12-23)5-6-18(25)24(17)9-2-8-20/h11,14-15,17H,2-10,12-13,20H2,1H3/t15-,17+/m0/s1
• InChIKey: ZRWMVZTVPGTGIR-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]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): -6.2243066
• LogD (pH = 7.4): -3.7738376
• Log P: -0.24592549
• 摩尔折射率: 111.0248 cm^3
• 极化性: 38.51269 Å^3
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.14
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 6