(3R,4S)-4-(5-methylfuran-2-yl)-1-[6-(morpholine-4-carbonyl)pyrazin-2-yl]pyrrolidin-3-amine

• ChemBase编号: 846993
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(c2nc(C(=O)N3CCOCC3)cnc2)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)c1cncc(n1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H23N5O3/c1-12-2-3-16(26-12)13-10-23(11-14(13)19)17-9-20-8-15(21-17)18(24)22-4-6-25-7-5-22/h2-3,8-9,13-14H,4-7,10-11,19H2,1H3/t13-,14-/m0/s1
• InChIKey: PEFQGRNLAYXAIU-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(5-methylfuran-2-yl)-1-[6-(morpholine-4-carbonyl)pyrazin-2-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(5-methylfuran-2-yl)-1-[6-(morpholine-4-carbonyl)pyrazin-2-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-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: 1
• LogD (pH = 5.5): -3.137032
• LogD (pH = 7.4): -2.0890822
• Log P: -0.1649301
• 摩尔折射率: 96.4222 cm^3
• 极化性: 36.215866 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.65
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 3