(3R,4S)-N,N-dimethyl-4-propyl-1-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolidin-3-amine

• ChemBase编号: 755858
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C[C@@H]([C@H](C1)CCC)N(C)C)C1CCN(C(=O)c2ncccc2)CC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)C1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C20H32N4O/c1-4-7-16-14-24(15-19(16)22(2)3)17-9-12-23(13-10-17)20(25)18-8-5-6-11-21-18/h5-6,8,11,16-17,19H,4,7,9-10,12-15H2,1-3H3/t16-,19-/m0/s1
• InChIKey: ONDUKYCRCFZKQW-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-N,N-dimethyl-4-propyl-1-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-N,N-dimethyl-4-propyl-1-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-N,N-dimethyl-4-propyl-1-[1-(2-pyridinylcarbonyl)-4-piperidinyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3631306
• LogD (pH = 7.4): -0.98701364
• Log P: 1.8015295
• 摩尔折射率: 102.0561 cm^3
• 极化性: 39.648922 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 1.65
• LOG S: -3.12
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5