(3R,4S)-N,N-dimethyl-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 334663
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(c2nc(C(=O)N3CCCCC3)cnc2)C[C@@H]([C@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)c1cncc(n1)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H31N5O/c1-4-8-15-13-24(14-17(15)22(2)3)18-12-20-11-16(21-18)19(25)23-9-6-5-7-10-23/h11-12,15,17H,4-10,13-14H2,1-3H3/t15-,17-/m0/s1
• InChIKey: ICCLISHCNKRDMK-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-N,N-dimethyl-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-N,N-dimethyl-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-N,N-dimethyl-1-[6-(1-piperidinylcarbonyl)-2-pyrazinyl]-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): -1.2041231
• LogD (pH = 7.4): 0.24483514
• Log P: 2.1099186
• 摩尔折射率: 101.3322 cm^3
• 极化性: 38.36732 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: 1.77
• LOG S: -3.23
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5