1-[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-2-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 525181
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C(=O)CCn1nccc1)C2)O)N1CCCC1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N1CCCC1)O)CCn1cccn1
• InChI: InChI=1S/C19H29N5O3/c25-17(4-11-24-10-3-7-20-24)22-12-5-19(27)6-13-23(15-16(19)14-22)18(26)21-8-1-2-9-21/h3,7,10,16,27H,1-2,4-6,8-9,11-15H2/t16-,19-/m1/s1
• InChIKey: AGJRWPZWQSILNS-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-2-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-3-(pyrazol-1-yl)propan-1-one
• 别名: (4aR*,8aR*)-2-[3-(1H-pyrazol-1-yl)propanoyl]-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3543919
• LogD (pH = 7.4): -1.3542582
• Log P: -1.3542564
• 摩尔折射率: 111.8647 cm^3
• 极化性: 38.6465 Å^3
• 极化表面积: 81.91 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: 0.14
• LOG S: -3.37
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 3