(3R,4S)-N,N-dimethyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 829202
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(C(=O)c2c(nc(nc2)N2CCCCC2)C)C[C@@H]([C@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)C(=O)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C20H33N5O/c1-5-9-16-13-25(14-18(16)23(3)4)19(26)17-12-21-20(22-15(17)2)24-10-7-6-8-11-24/h12,16,18H,5-11,13-14H2,1-4H3/t16-,18-/m0/s1
• InChIKey: KECRIZCBHUTYIH-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-N,N-dimethyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-N,N-dimethyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-N,N-dimethyl-1-{[4-methyl-2-(1-piperidinyl)-5-pyrimidinyl]carbonyl}-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.77563137
• LogD (pH = 7.4): 0.7933403
• Log P: 2.4516013
• 摩尔折射率: 106.9063 cm^3
• 极化性: 40.1286 Å^3
• 极化表面积: 52.57 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: 2.49
• LOG S: -3.95
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5