N-[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]pyridazine-3-carboxamide

• ChemBase编号: 710771
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2nnccc2)C1)C(C)C)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cccnn1)C1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C19H29N5O2/c1-13(2)16-11-24(15-6-9-23(10-7-15)14(3)25)12-18(16)21-19(26)17-5-4-8-20-22-17/h4-5,8,13,15-16,18H,6-7,9-12H2,1-3H3,(H,21,26)/t16-,18+/m1/s1
• InChIKey: DYXUFEMMFPCGHC-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]pyridazine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-isopropylpyrrolidin-3-yl]pyridazine-3-carboxamide
• 别名: N-[(3R*,4S*)-1-(1-acetyl-4-piperidinyl)-4-isopropyl-3-pyrrolidinyl]-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.678919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.499914
• LogD (pH = 7.4): -1.8776878
• Log P: -0.33257172
• 摩尔折射率: 101.2415 cm^3
• 极化性: 38.460255 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.26
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4