(3S,4R)-N,N-dimethyl-1-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 342068
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(c2nc(C(=O)N3CCOCC3)cnc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)c1cncc(n1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C18H29N5O2/c1-13(2)14-11-23(12-16(14)21(3)4)17-10-19-9-15(20-17)18(24)22-5-7-25-8-6-22/h9-10,13-14,16H,5-8,11-12H2,1-4H3/t14-,16+/m0/s1
• InChIKey: DWYCUIGJNKPRNV-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-[6-(morpholine-4-carbonyl)pyrazin-2-yl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-[6-(morpholin-4-ylcarbonyl)pyrazin-2-yl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4387896
• LogD (pH = 7.4): -1.0046853
• Log P: 0.88350236
• 摩尔折射率: 98.2123 cm^3
• 极化性: 37.23376 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 0.04
• LOG S: -3.08
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4